528-74-5

528-74-5结构式
528-74-5结构式

化源商城直购

英文名 (2S)-2-[[3,5-dichloro-4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
英文别名 3',5'-Dichloromethotrexate
3',5'-Dichloroamethopterin
Dichloroamethopterin
Methotrexate,dichloro
DICHLOROMETHOTREXATE
Amethopterin,3',5'-dichloro
密度 1.637g/cm3
分子式 C20H20Cl2N8O5
分子量 523.32900
精确质量 522.09300
PSA 210.54000
LogP 3.12850
折射率 1.739
计算化学

1.疏水参数计算参考值(XlogP):无

2.氢键供体数量:5

3.氢键受体数量:12

4.可旋转化学键数量:9

5.互变异构体数量:24

6.拓扑分子极性表面积:211

7.重原子数量:35

8.表面电荷:0

9.复杂度:770

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

CHEMICAL IDENTIFICATION

RTECS NUMBER :
MA1250000
CHEMICAL NAME :
Glutamic acid, N-(3,5-dichloro-4-(((2,4-diamino-6-pteridinyl)methyl) methylamino)benzoyl)-
CAS REGISTRY NUMBER :
528-74-5
BEILSTEIN REFERENCE NO. :
0073523
LAST UPDATED :
199612
DATA ITEMS CITED :
9
MOLECULAR FORMULA :
C20-H20-Cl2-N8-O5
MOLECULAR WEIGHT :
523.38
WISWESSER LINE NOTATION :
T66 BN DN GN JNJ CZ EZ H1N1&R BG FG DVMYVQ2VQ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
655 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 :
1021 mg/kg
TOXIC EFFECTS :
Behavioral - excitement Behavioral - muscle weakness Behavioral - ataxia
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
75 mg/kg/7W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Endocrine - tumors Endocrine - adrenal cortex tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
5850 mg/kg/26W-I
TOXIC EFFECTS :
Tumorigenic - equivocal tumorigenic agent by RTECS criteria Lungs, Thorax, or Respiration - tumors Endocrine - adrenal cortex tumors
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
500 mg/kg
SEX/DURATION :
female 9 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 - live birth index (measured after birth) 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 :
Intraperitoneal
DOSE :
500 mg/kg
SEX/DURATION :
female 9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)

MUTATION DATA

TYPE OF TEST :
Mutation in microorganisms
TEST SYSTEM :
Bacteria - Salmonella typhimurium
DOSE/DURATION :
1 mg/plate
REFERENCE :
ENMUDM Environmental Mutagenesis. (New York, NY) V.1-9, 1979-87. For publisher information, see EMMUEG. Volume(issue)/page/year: 5(Suppl 1),3,1983