溴西泮

溴西泮 基本信息
CAS号 1812-30-2 分子式 C14H10BrN3O
分子量 316.15300 精确质量 　315.00100
PSA 　54.35000 LogP 　2.20720
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目录
基本信息 物化性质 安全信息 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
1812-30-2
3D弹球模型：
立即前往扯扯看
分子式：
C14H10BrN3O
分子量：
316.15300
中文名称：
溴西泮
英文名称：
7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one
中文别名：
溴西泮;
7-溴-5-(2-吡啶基)-3H-1,4-苯并二氮杂卓-2(1H)-酮
英文别名：
7-bromo-5-pyridin-2-yl-1,3-dihydro-1,4-benzodiazepin-2-one;
Lexaurin;
Lectopam;
7-bromo-1,3-dihydro-5-(2'-pyridyl)-2H-1,4-benzodiazepin-2-one;
[14C]-Bromazepam;
7-bromo-1,3-dihdyro-5-(pyrid-2'-yl)-2H-1,4-benzodiazepin-2-one;
Lekotam;
bromazepam;
Ultramidol;
Lexotan;
Lexilium;
Compedium;
7-bromo-1,3-dihydro-5-(pyridin-2-yl)-2H-1,4-benzodiazepin-2-one;
Creosedin;
Lexotanil;
7-bromo-1,3-dihydro-5-(2-pyridinyl)-2H-1,4-benzodiazepin-2-one
精确分子量/精确质量：
315.00100
极性分子表面积/PSA：
54.35000
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：
MFCD00057902
EINECS：
217-322-4
PubChem：
24891754
InChI：
The Key: VMIYHDSEFNYJSL-UHFFFAOYSA-N

物化性质展开↓

密度：
1.6g/cm3
熔点：
237-238.5ºC (dec.)
沸点：
490.7ºC at 760mmHg
闪点：
11 °C
折射率：
1.712
蒸汽压：
8.94E-10mmHg at 25°C
存储条件/存储方法：
库房通风低温干燥

安全信息展开↓

包装等级：
III
风险类别：
6.1(b)
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R22;R36/37/38
安全说明：
S26-S36-S45-S36/37-S16
RTECS号：
DE9800000
危险标志：
Xn: Harmful;

合成路线查看所有的合成路线

  • 76895-76-6

    N,N'-methylenebis[3-(2'-o-pyridoyl-4-bromo)phenyl]-4-imidazolidinone

  • →

    ~94%

  • 1812-30-2

    溴西泮

  • 77616-96-7

    2-(2'-hexaminiumacetyl)amino-5'-bromobenzoylpyridine bromide

  • →

    ~86%

  • 1812-30-2

    溴西泮

  • 41526-21-0

    N-[4-溴-2-(2-吡啶甲酰基)苯基]-2-氯乙酰胺

  • →

    ~81%

  • 76895-76-6

    N,N'-methylenebis[3-(2'-o-pyridoyl-4-bromo)phenyl]-4-imidazolidinone

  • +

  • 76895-81-3

    76895-81-3

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
DE9800000
CHEMICAL NAME :
2H-1,4-Benzodiazepin-2-one, 7-bromo-1,3-dihydro-5-(2-pyridyl)-
CAS REGISTRY NUMBER :
1812-30-2
BEILSTEIN REFERENCE NO. :
0618645
LAST UPDATED :
199612
DATA ITEMS CITED :
26
MOLECULAR FORMULA :
C14-H10-Br-N3-O
MOLECULAR WEIGHT :
316.18
WISWESSER LINE NOTATION :
T67 GMV JN IHJ CE K- BT6NJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Human
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1950 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - altered sleep time (including change in righting reflex) Behavioral - ataxia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
1660 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
8800 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Rectal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/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 - mouse
DOSE/DURATION :
879 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
200 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Behavioral - convulsions or effect on seizure threshold Lungs, Thorax, or Respiration - dyspnea
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
6870 mg/kg
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - effect, not otherwise specified
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Rectal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
>5 gm/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 - rabbit
DOSE/DURATION :
1690 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
18750 mg/kg/30D-I
TOXIC EFFECTS :
Liver - changes in liver weight Related to Chronic Data - death Related to Chronic Data - changes in uterine weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
58240 mg/kg/26W-I
TOXIC EFFECTS :
Liver - changes in liver weight Nutritional and Gross Metabolic - weight loss or decreased weight gain Related to Chronic Data - changes in ovarian weight
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
35 mg/kg
SEX/DURATION :
female 7-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Rectal
DOSE :
180 mg/kg
SEX/DURATION :
female 17-22 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 :
Rectal
DOSE :
210 mg/kg
SEX/DURATION :
female 14 day(s) pre-mating female 1-7 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Rectal
DOSE :
21 mg/kg
SEX/DURATION :
female 14 day(s) pre-mating female 1-7 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 :
Rectal
DOSE :
110 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - delayed effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Rectal
DOSE :
11 mg/kg
SEX/DURATION :
female 7-17 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - behavioral
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Rectal
DOSE :
60 mg/kg
SEX/DURATION :
female 17-22 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - stillbirth
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
875 mg/kg
SEX/DURATION :
female 7-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
35 mg/kg
SEX/DURATION :
female 7-13 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - pre-implantation mortality (e.g. reduction in number of implants per female; total number of implants per corpora lutea)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
720 mg/kg
SEX/DURATION :
female 8-16 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - extra-embryonic structures (e.g., placenta, umbilical cord) Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus) Reproductive - Specific Developmental Abnormalities - musculoskeletal system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Rectal
DOSE :
130 mg/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Fertility - litter size (e.g. # fetuses per litter; measured before birth) Reproductive - Effects on Embryo or Fetus - fetal death

MUTATION DATA

TYPE OF TEST :
Cytogenetic analysis
TEST SYSTEM :
Rodent - hamster Embryo
DOSE/DURATION :
150 mg/L
REFERENCE :
MUTAEX Mutagenesis. (Oxford Univ. Press, Pinkhill House, Southfield Road, Eynsham, Oxford OX8 1JJ, UK) V.1- 1986- Volume(issue)/page/year: 3,23,1988

分子结构与计算化学数据展开↓

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:1

3.氢键受体数量:3

4.可旋转化学键数量:1

5.互变异构体数量:10

6.拓扑分子极性表面积54.4

7.重原子数量:19

8.表面电荷:0

9.复杂度:385

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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