美法仑

美法仑 基本信息
CAS号 148-82-3 分子式 C13H18Cl2N2O2
分子量 305.20000 精确质量 　304.07500
PSA 　66.56000 LogP 　2.62530
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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 毒性 海关数据 结构与计算数据 上下游

基本信息 展开↓

CAS号：
148-82-3
3D弹球模型：
立即前往扯扯看
分子式：
C13H18Cl2N2O2
分子量：
305.20000
中文名称：
美法仑
英文名称：
melphalan
中文别名：
美法仑;
马法兰
英文别名：
melphalan;
2-Amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid;
l-phenylalanine mustard;
Melphalan;
4-[bis(2-chloroethyl)amino]-l-phenylalanine;
L-Phenylalanine mustard;
3-(4-bis(2-chloroethyl)aminophenyl)-L-alanine
精确分子量/精确质量：
304.07500
极性分子表面积/PSA：
66.56000
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：
MFCD00057717
EINECS：
205-726-3
PubChem：
24278538
InChI：
InChI=1/C9H11NO2.C5H11Cl2N/c10-8(9(11)12)6-7-4-2-1-3-5-7;1-8(4-2-6)5-3-7/h1-5,8H,6,10H2,(H,11,12);2-5H2,1H3/t8-;/m0./s1

生产制备方法及用途展开↓

制备方法

以对硝基溴苄为原料制得。

合成制备方法

以对硝基溴苄为原料制得。

用途简介

为烷化剂类抗肿瘤药,用于多发性骨髓瘤、乳腺癌、卵巢癌、慢性淋巴细胞和粒细胞型白血病、恶性淋巴瘤、多发性骨髓瘤有效。对动脉灌注治疗肢体恶性肿瘤如恶性黑色素瘤、软组织肉瘤和骨肉瘤有较好的疗效。消旋体对睾丸精原细胞瘤疗效较好。制剂有片剂、注射剂。

用途

为烷化剂类抗肿瘤药，用于多发性骨髓瘤、乳腺癌、卵巢癌、慢性淋巴细胞和粒细胞型白血病、恶性淋巴瘤、多发性骨髓瘤有效。对动脉灌注治疗肢体恶性肿瘤如恶性黑色素瘤、软组织肉瘤和骨肉瘤有较好的疗效。消旋体对睾丸精原细胞瘤疗效较好。制剂有片剂、注射剂。

物化性质展开↓

外观与性状：
结晶固体
密度：
1.32 g/cm3
熔点：
~180 °C
沸点：
473.1ºC at 760 mmHg
闪点：
239.9ºC
水溶解性：
<0.1 g/100 mL at 22℃
存储条件/存储方法：

密封于干燥阴凉处保存。

稳定性相关：

常温常压下稳定。

其它信息：

一、物性数据：

1.      性状：白色或乳白色粉末或针状结晶。

2.      熔点（ºC）：-180 ºC

3.      溶解性：溶于乙醇、丙二醇、微溶于甲醇，几乎不溶于水、氯仿和乙醚，溶于稀酸。

安全信息展开↓

包装等级：
II
风险类别：
6.1(a)
海关代码：
2922499990
WGK_Germany：
3
德国有关水污染物质的分类清单
危险类别码：
R45;R46;R26/27/28;R63
安全说明：
S53-S22-S36/37/39-S45
RTECS号：
AY3675000
安全标志：
:
危险标志：
T+:Verytoxic;

合成路线查看所有的合成路线

  • 1217651-06-3

    N-Boc-4-[bis(2-hydroxyethyl)amino]-L-phenylalanine Methyl Ester

  • →

  • 148-82-3

    美法仑

  • 62978-52-3

    methyl 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

  • →

  • 148-82-3

    美法仑

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AY3675000
CHEMICAL NAME :
Alanine, 3-(p-(bis(2-chloroethyl)amino)phenyl)-, L-
CAS REGISTRY NUMBER :
148-82-3
BEILSTEIN REFERENCE NO. :
2816456
LAST UPDATED :
199712
DATA ITEMS CITED :
95
MOLECULAR FORMULA :
C13-H18-Cl2-N2-O2
MOLECULAR WEIGHT :
305.23
WISWESSER LINE NOTATION :
QVYZ1R DN2G2G -L

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Rinsed with water
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
700 mg/kg/7D
TOXIC EFFECTS :
Gastrointestinal - nausea or vomiting
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human
DOSE/DURATION :
1200 ug/kg/5D-I
TOXIC EFFECTS :
Gastrointestinal - nausea or vomiting
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - child
DOSE/DURATION :
4500 mg/kg
TOXIC EFFECTS :
Behavioral - anorexia (human) Gastrointestinal - hypermotility, diarrhea Blood - agranulocytosis
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
8140 mg/kg
TOXIC EFFECTS :
Behavioral - anorexia (human) Gastrointestinal - hypermotility, diarrhea Blood - agranulocytosis
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Human - infant
DOSE/DURATION :
28 mg/kg
TOXIC EFFECTS :
Gastrointestinal - hypermotility, diarrhea Blood - agranulocytosis Blood - thrombocytopenia
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
11200 ug/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 :
4484 ug/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 :
4100 ug/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 :
Intracerebral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
200 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD10 - Lethal Dose
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
32 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 :
20800 ug/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Blood - other changes Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Parenteral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
6 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 :
Unreported
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
29600 ug/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LDLo - Lowest published lethal dose
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
3 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Gastrointestinal - hypermotility, diarrhea Blood - normocytic anemia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
14 mg/kg/7D-I
TOXIC EFFECTS :
Endocrine - changes in spleen weight Immunological Including Allergic - decrease in humoral immune response Nutritional and Gross Metabolic - weight loss or decreased weight gain
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
80 ug/kg/D-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - other changes Blood - lymphoma, including Hodgkin's disease
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
57 ug/kg/D-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - other changes Blood - lymphoma, including Hodgkin's disease
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
26 mg/kg/2Y-C
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
70 mg/kg/26W-I
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Tumorigenic - tumors at site of application
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
58 mg/kg/9W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Lungs, Thorax, or Respiration - tumors Skin and Appendages - tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
60 mg/kg/26W-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Lungs, Thorax, or Respiration - tumors Blood - lymphoma, including Hodgkin's disease
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
15 mg/kg/6W-I
TOXIC EFFECTS :
Tumorigenic - neoplastic by RTECS criteria Skin and Appendages - tumors
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
66 mg/kg/4Y-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
34 mg/kg/2Y-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
12 mg/kg/3Y-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - woman
DOSE/DURATION :
23 mg/kg/2Y-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia
TYPE OF TEST :
TD - Toxic dose (other than lowest)
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Human - man
DOSE/DURATION :
17 mg/kg/4Y-I
TOXIC EFFECTS :
Tumorigenic - Carcinogenic by RTECS criteria Blood - leukemia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
3750 ug/kg
SEX/DURATION :
female 25 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Maternal Effects - menstrual cycle changes or disorders
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
8800 ug/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Maternal Effects - ovaries, fallopian tubes Reproductive - Maternal Effects - other effects
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Unreported
DOSE :
5946 ug/kg
SEX/DURATION :
female 1 day(s) pre-mating
TOXIC EFFECTS :
Reproductive - Maternal Effects - menstrual cycle changes or disorders
TYPE OF TEST :
Specific locus test
TYPE OF TEST :
Specific locus test
TYPE OF TEST :
Sex chromosome loss and nondisjunction
TYPE OF TEST :
Micronucleus test
TYPE OF TEST :
Specific locus test
TYPE OF TEST :
DNA damage
TYPE OF TEST :
Unscheduled DNA synthesis
TYPE OF TEST :
DNA inhibition
TYPE OF TEST :
Sister chromatid exchange
TYPE OF TEST :
Dominant lethal test
TYPE OF TEST :
Heritable translocation test

MUTATION DATA

TYPE OF TEST :
DNA damage
TEST SYSTEM :
Mammal - species unspecified Lymphocyte
DOSE/DURATION :
2500 nmol/L
REFERENCE :
MUREAV Mutation Research. (Elsevier Science Pub. B.V., POB 211, 1000 AE Amsterdam, Netherlands) V.1- 1964- Volume(issue)/page/year: 368,235,1996 *** REVIEWS *** IARC Cancer Review:Human Sufficient Evidence IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,239,1987 IARC Cancer Review:Animal Sufficient Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 9,167,1975 IARC Cancer Review:Group 1 IMSUDL IARC Monographs, Supplement. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) No.1- 1979- Volume(issue)/page/year: 7,239,1987 *** NIOSH STANDARDS DEVELOPMENT AND SURVEILLANCE DATA *** NIOSH OCCUPATIONAL EXPOSURE SURVEY DATA : NOES - National Occupational Exposure Survey (1983) NOES Hazard Code - X4742 No. of Facilities: 140 (estimated) No. of Industries: 1 No. of Occupations: 4 No. of Employees: 2418 (estimated) No. of Female Employees: 974 (estimated)
毒理学数据：

二、毒理学数据：

1、急性毒性：大鼠经口LD50：11200 ug/kg；

大鼠腹腔LD50：4484 ug/kg；

大鼠静脉LD50：4100 ug/kg；

小鼠皮下LD50：32 mg/kg.

生态数据：

三、生态学数据：

其它有害作用：该物质对环境可能有危害，对水体应给予特别注意。

海关数据查看详细

中国海关编码：2922499990

概述：
2922499990 其他氨基酸及其酯及它们的盐（含有一种以上含氧基的除外）. 增值税率:17.0% 退税率:9.0% 监管条件:AB(入境货物通关单,出境货物通关单) 最惠国关税:6.5% 普通关税:30.0%
申报要素：
品名, 成分含量, 用途, 乙醇胺及其盐应报明色度, 乙醇胺及其盐应报明包装
监管条件：
A.入境货物通关单B.出境货物通关单
检验检疫：
P.进境动植物、动植物产品检疫Q.出境动植物、动植物产品检疫R.进口食品卫生监督检验S.出口食品卫生监督检验M.进口商品检验N.出口商品检验
摘要/Summary：
HS:2922499990 other amino-acids, other than those containing more than one kind of oxygen function, and their esters; salts thereof VAT:17.0% Tax rebate rate:9.0% Supervision conditions:AB(certificate of inspection for goods inward,certificate of inspection for goods outward) MFN tariff:6.5% General tariff:30.0%

分子结构与计算化学数据展开↓

分子结构数据

 

五、分子性质数据：

1、  摩尔折射率：78.77

2、  摩尔体积（m3/mol）：231.2

3、  等张比容（90.2K）：630.3

4、  表面张力（dyne/cm）：55.2

5、  极化率（10-24cm3）：31.22

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:无

6.拓扑分子极性表面积66.6

7.重原子数量:19

8.表面电荷:0

9.复杂度:265

10.同位素原子数量:0

11.确定原子立构中心数量:1

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

上下游相关产品

上游产品

更多

  • 62978-52-3

    methyl 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

  • 1217651-06-3

    N-Boc-4-[bis(2-hydroxyethyl)amino]-L-phenylalanine Methyl Ester

下游产品

更多

  • 35849-41-3

    L-Alanine, 3-(p-[bis(2-chloroethyl)amino]phenyl)-N-formyl

  • 62978-52-3

    methyl 2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate

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