甲丙氨酯

甲丙氨酯 基本信息
CAS号 57-53-4 分子式 C9H18N2O4
分子量 218.25000 精确质量 　218.12700
PSA 　104.64000 LogP 　2.38400
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目录
基本信息 制备方法与用途 物化性质 安全信息 合成路线 化学图谱 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
57-53-4
3D弹球模型：
立即前往扯扯看
分子式：
C9H18N2O4
分子量：
218.25000
中文名称：
甲丙氨酯
英文名称：
Meprobamate
中文别名：
甲丙氨酯;
2-甲基-2-丙基-1,3-丙二醇二氨基甲酸酯;
N-羟甲基蛋氨酸钙;
氨甲丙二酯;
保护性蛋氨酸、2-(羟甲基氨基)-4甲硫基丁酸钙
英文别名：
Meprobamate;
[2-(carbamoyloxymethyl)-2-methylpentyl] carbamate
精确分子量/精确质量：
218.12700
极性分子表面积/PSA：
104.64000
油水分配系数/LogP：

LogP值指的是某物质在正辛醇/水两相体系中的分配系数的对数值，反映了物质在油水两相中的分配情况。其中、LogP值越大，说明该物质越亲油；反之，LogP值越小，则说明该物质越亲水。
贝尔斯坦号/MDL：
MFCD00063428
EINECS：
200-337-5
PubChem：
24896728
InChI：
InChI=1/C9H18N2O4/c1-3-4-9(2,5-14-7(10)12)6-15-8(11)13/h3-6H2,1-2H3,(H2,10,12)(H2,11,13)

生产制备方法及用途展开↓

制备方法

1.2-甲基戊醛与甲醛进行醛醇缩合反应得到2-甲基-2-丙基丙二醇,然后与光气及氨反应,或与氰酸钠及盐酸反应制得甲丙氨酯。 2.由DL-蛋氨酸为原料生产而得。

合成制备方法

1.2-甲基戊醛与甲醛进行醛醇缩合反应得到2-甲基-2-丙基丙二醇，然后与光气及氨反应，或与氰酸钠及盐酸反应制得甲丙氨酯。

2.由DL-蛋氨酸为原料生产而得。

用途简介

本品是饲料营养强化剂,适合于反刍动物,具有在瘤胃中降解的保护作用,用于奶牛饲料中可提高牛奶的产量和牛奶的蛋白质含量,延长产乳期。

用途

本品是饲料营养强化剂，适合于反刍动物，具有在瘤胃中降解的保护作用，用于奶牛饲料中可提高牛奶的产量和牛奶的蛋白质含量，延长产乳期。

物化性质展开↓

外观与性状：
白色结晶粉末
密度：
1.139g/cm3
熔点：
104 - 106ºC
沸点：
434.2ºC at 760mmHg
闪点：
11 °C
折射率：
1.479
其它信息：

1.性状：白色流动性粉末。

2.溶解性：有硫化物特殊气味。可溶于水。

安全信息展开↓

WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R22
安全说明：
S7-S16-S36/37-S45
RTECS号：
TZ0175000
危险标志：
Xn:Harmful;

合成路线查看所有的合成路线

  • 78-26-2

    2-甲基-2-丙基-1,3-丙二醇

  • +

  • 1885-14-9

    氯甲酸苯酯

  • →

  • 57-53-4

    甲丙氨酯

  • 78-26-2

    2-甲基-2-丙基-1,3-丙二醇

  • →

  • 57-53-4

    甲丙氨酯

  • 93047-97-3

    carbamodithioic acid,2-methyl-2-propylpropane-1,3-diol

  • →

  • 57-53-4

    甲丙氨酯

化学图谱

  1. 甲丙氨酯红外图谱(IR1)

  2. 甲丙氨酯红外图谱(IR2)

  3. 甲丙氨酯质谱(MS)

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毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TZ0175000
CHEMICAL NAME :
1,3-Propanediol, 2-methyl-2-propyl-, dicarbamate
CAS REGISTRY NUMBER :
57-53-4
BEILSTEIN REFERENCE NO. :
1788882
LAST UPDATED :
199707
DATA ITEMS CITED :
46
MOLECULAR FORMULA :
C9-H18-N2-O4
MOLECULAR WEIGHT :
218.29
WISWESSER LINE NOTATION :
ZVO1X3&1&1OVZ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
120 mg/kg
TOXIC EFFECTS :
Behavioral - coma Cardiac - EKG changes not diagnostic of specified effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
112 mg/kg
TOXIC EFFECTS :
Behavioral - ataxia Behavioral - coma
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
240 mg/kg
TOXIC EFFECTS :
Behavioral - convulsions or effect on seizure threshold Behavioral - coma Vascular - BP elevation not characterized in autonomic section
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
360 mg/kg
TOXIC EFFECTS :
Behavioral - coma Lungs, Thorax, or Respiration - respiratory stimulation Lungs, Thorax, or Respiration - other changes
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
114 mg/kg
TOXIC EFFECTS :
Behavioral - coma Cardiac - arrhythmias (including changes in conduction) Lungs, Thorax, or Respiration - acute pulmonary edema
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
80 mg/kg
TOXIC EFFECTS :
Behavioral - coma
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
760 mg/kg
TOXIC EFFECTS :
Behavioral - coma
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
280 mg/kg
TOXIC EFFECTS :
Behavioral - coma Vascular - BP lowering not characterized in autonomic section Lungs, Thorax, or Respiration - cyanosis
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
5700 ug/kg
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - dyspnea Gastrointestinal - nausea or vomiting Skin and Appendages - dermatitis, allergic (after systemic exposure)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
384 mg/kg
TOXIC EFFECTS :
Vascular - BP lowering not characterized in autonomic section Vascular - regional or general arteriolar constriction Lungs, Thorax, or Respiration - respiratory depression
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
441 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
794 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
410 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - muscle weakness Behavioral - ataxia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
525 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
350 mg/kg
TOXIC EFFECTS :
Behavioral - muscle weakness Lungs, Thorax, or Respiration - dyspnea
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
750 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
331 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
520 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
230 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
260 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified Behavioral - altered sleep time (including change in righting reflex) Behavioral - rigidity (including catalepsy)
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
380 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
1410 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - muscle weakness Behavioral - ataxia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - hamster
DOSE/DURATION :
625 mg/kg
TOXIC EFFECTS :
Behavioral - altered sleep time (including change in righting reflex) Behavioral - muscle weakness Behavioral - ataxia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
408 gm/kg/60W-C
TOXIC EFFECTS :
Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
5500 mg/kg
SEX/DURATION :
female 1-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Newborn - viability index (e.g., # alive at day 4 per # born alive)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
5160 mg/kg
SEX/DURATION :
female 1-22 day(s) after conception lactating female 21 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
6400 mg/kg
SEX/DURATION :
female 1-22 day(s) after conception lactating female 28 day(s) post-birth
TOXIC EFFECTS :
Reproductive - Effects on Newborn - other postnatal measures or effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
240 mg/kg
SEX/DURATION :
female 11-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
240 mg/kg
SEX/DURATION :
female 17-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
240 mg/kg
SEX/DURATION :
female 17-20 day(s) after conception
TOXIC EFFECTS :
Reproductive - Maternal Effects - postpartum Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
240 mg/kg
SEX/DURATION :
female 5-8 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intramuscular
DOSE :
300 mg/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
500 mg/kg
SEX/DURATION :
female 10 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
750 mg/kg
SEX/DURATION :
female 10 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
600 mg/kg
SEX/DURATION :
female 3 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
12 mg/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Fertility - other measures of fertility
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
1500 mg/kg
SEX/DURATION :
female 10-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Subcutaneous
DOSE :
1500 mg/kg
SEX/DURATION :
female 10-14 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth)

MUTATION DATA

TEST SYSTEM :
Rodent - mouse
DOSE/DURATION :
26667 ug/kg
REFERENCE :
PISCAD Proceedings of the Indian Science Congress. (Indian Science Congress Assoc., 14, Dr. Biresh Guha St., Calcutta, 700017, India) 1st- 1914- Volume(issue)/page/year: 59(Pt 3),547,1972 *** REVIEWS *** TOXICOLOGY REVIEW CLCHAU Clinical Chemistry (Winston-Salem, NC). (American Assoc. for Clinical Chemistry, 1725 K St., NW, Washington, DC 20006) V.1- 1955- Volume(issue)/page/year: 19,361,1973 TOXICOLOGY REVIEW ADVPA3 Advances in Pharmacology. (New York, NY) V.1-6, 1962-68. For publisher information, see AVPCAQ. Volume(issue)/page/year: 4,263,1966 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X3680 No. of Facilities: 47 (estimated) No. of Industries: 2 No. of Occupations: 6 No. of Employees: 2046 (estimated) No. of Female Employees: 1000 (estimated)

分子结构与计算化学数据展开↓

分子结构数据

1、  摩尔折射率：54.33

2、  摩尔体积（cm3/mol）：191.4

3、  等张比容（90.2K）：492.8

4、  表面张力（dyne/cm）：43.9

5、  极化率（10-24cm3）：21.53

计算化学数据

1.疏水参数计算参考值（XlogP）:无

2.氢键供体数量:2

3.氢键受体数量:4

4.可旋转化学键数量:8

5.互变异构体数量:3

6.拓扑分子极性表面积105

7.重原子数量:15

8.表面电荷:0

9.复杂度:212

10.同位素原子数量:0

11.确定原子立构中心数量:0

12.不确定原子立构中心数量:0

13.确定化学键立构中心数量:0

14.不确定化学键立构中心数量:0

15.共价键单元数量:1

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