triazinate
- 中文别名：三嗪苯酰胺
- 中文释义：三嗪苯酰胺;贝氏抗叶酸物
- 英文别名：3-chloro-4-[4-[2-chloro-4-(4,6-diamino-2,2-dimethyl-1,3,5-triazin-1-yl)phenyl]butyl]benzenesulfonyl fluoride,ethanesulfonic acid;
NSC 127755
- CAS No.：31368-48-6
- 分子式：
C23H30Cl2FN5O5S2
- 分子量：610.5492
- 精确分子量：609.10500
- PSA：185.27000
- InChI：The Key: JNVLQWBZTYBYKN-UHFFFAOYSA-N
- 分子结构式：
物化性质
- 沸点：
- 632.1ºC at 760 mmHg
- 闪点：
- 336.1ºC
安全信息
- 沸点：
- 632.1ºC at 760 mmHg
- 闪点：
- 336.1ºC
毒理性
CHEMICAL IDENTIFICATION
- RTECS NUMBER :
- KI7367000
- CAS REGISTRY NUMBER :
- 31368-48-6
- LAST UPDATED :
- 199403
- DATA ITEMS CITED :
- 2
- MOLECULAR FORMULA :
- C21-H24-Cl2-F-N5-O2-S.C2-H6-O3-S
- MOLECULAR WEIGHT :
- 610.60
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 :
- 35980 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- NCISP* National Cancer Institute Screening Program Data Summary, Developmental Therapeutics Program. (Bethesda, MD 20205) Volume(issue)/page/year: JAN1986
- TYPE OF TEST :
- LDLo - Lowest published lethal dose
- ROUTE OF EXPOSURE :
- Intravenous
- SPECIES OBSERVED :
- Rodent - mouse
- DOSE/DURATION :
- 7500 ug/kg
- TOXIC EFFECTS :
- Details of toxic effects not reported other than lethal dose value
- REFERENCE :
- CNREA8 Cancer Research. (Public Ledger Building, Suit 816, 6th & Chestnut Sts., Philadelphia, PA 19106) V.1- 1941- Volume(issue)/page/year: 42,1707,1982
分子结构与计算化学数据
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:3
3.氢键受体数量:7
4.可旋转化学键数量:8
5.互变异构体数量:5
6.拓扑分子极性表面积:185
7.重原子数量:38
8.表面电荷:0
9.复杂度:938
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:2
热门化工词典词汇
- 3-Pyridinemethanol,5,6-dichloro-5,6-二氯-3-嘧啶甲醇
- 1-bromo-6-methylcyclohexene1-溴-6-甲基环己烯
- dimethyl bicyclo[2.2.1]heptane-2,3-dicarboxylatedimethyl bicyclo[2.2.1]heptane-2,3-dicarboxylate
- 1,1'-(1,3-Propanediyl)bis[1,1-bis(2-methoxy-5-methylphenyl)phosphine]1,1'-(1,3-丙二基)双[1,1-双(2-甲氧基-5-甲基苯基)膦]
- 2,4,6(1H,3H,5H)-Pyrimidinetrione,5-methyl-5-METHYLPYRIMIDINE-2,4,6(1H,3H,5H)-TRIONE
- 4-(6-Methoxy-pyriMidin-4-ylaMino)-piperidine-1-carboxylic acid tert-butyl ester4-(6-甲氧基-嘧啶-4-基氨基)-哌啶-1-羧酸叔丁基酯
- 5-(1-ethyl-5-methylpyrazol-4-yl)-1,2-oxazole-3-carboxylic acid5-(1-乙基-5-甲基-1H-吡唑-4-基)-异恶唑-3-羧酸
- 2-Propenoicacid,2-hydroxyethylester,polymerwith.alpha.-hydro-.omega.-hydroxypoly(oxy-1,4-butanediyl)and1,1-methylenebis[42-丙烯酸-2-羟乙基酯与&alpha
- 5-methylsulfonylthiophene-2-carbaldehyde5-(甲基磺酰基)-2-噻吩甲醛
- 3,4-dibromonaphthalene-1,2-dione3,4-二溴-1,2-萘二酮
