methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate

methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate 基本信息
CAS号 3398-48-9 分子式 C26H24N4O8
分子量 520.49100 精确质量 　520.15900
PSA 　186.18000 LogP 　3.68780
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目录
基本信息 物化性质 合成路线 毒性 结构与计算数据 上下游

基本信息 展开↓

CAS号：
3398-48-9
3D弹球模型：
立即前往扯扯看
分子式：
C26H24N4O8
分子量：
520.49100
中文名称：
methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate
英文名称：
methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate
中文别名：
methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate
英文别名：
methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate;
STREPTONIGRIN METHYL ESTER;
methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-hydroxy-3,4-dimethoxyphenyl)-3-methylpicolinate;
Methyl ester streptonigrin;
Methyl streptonigrin;
MES (VAN)
精确分子量/精确质量：
520.15900
极性分子表面积/PSA：
186.18000
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。
InChI：
The Key: HKZHTIOXLTVSKR-UHFFFAOYSA-N

物化性质展开↓

密度：
1.47g/cm3
沸点：
760.9ºC at 760 mmHg
闪点：
413.9ºC
折射率：
1.666

合成路线查看所有的合成路线

  • 186581-53-3

    重氮甲烷

  • +

  • 197730-37-3

    197730-37-3

  • →

    ~87%

  • 3398-48-9

    methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate

  • 74615-13-7

    methyl 5-amino-6-(7-amino-6-methoxy-5,8-dioxo-5,8-dihydroquinolin-2-yl)-4-(2-(benzyloxy)-3,4-dimethoxyphenyl)-3-methylpicolinate

  • →

    ~79%

  • 3398-48-9

    methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate

  • 67-56-1

    甲醇

  • +

  • 197730-37-3

    197730-37-3

  • →

    ~69%

  • 3398-48-9

    methyl (4Z)-5-amino-6-(7-amino-6-methoxy-5,8-dioxoquinolin-2-yl)-4-(4,5-dimethoxy-6-oxocyclohexa-2,4-dien-1-ylidene)-3-methyl-1H-pyridine-2-carboxylate

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
TJ7400000
CHEMICAL NAME :
Picolinic acid, 5-amino-6-(7-amino-5,8-dihydro-6-methoxy-5,8-dioxo-2- quinolyl)-4-(2-hydrox y- 3,4-dimethoxyphenyl)-3-methyl-, methyl ester
CAS REGISTRY NUMBER :
3398-48-9
LAST UPDATED :
199712
DATA ITEMS CITED :
3
MOLECULAR FORMULA :
C26-H24-N4-O8
MOLECULAR WEIGHT :
520.54
WISWESSER LINE NOTATION :
T66 BV EV GNJ CO1 DZ H- BT6NJ CZ DR BQ CO1 DO1& E1 FVO1

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 :
88960 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 ** REPRODUCTIVE DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
5 mg/kg
SEX/DURATION :
female 9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - musculoskeletal system
REFERENCE :
CCROBU Cancer Chemotherapy Reports, Part 1. (Washington, DC) V.52(6)-59, 1968-75. For publisher information, see CTRRDO. Volume(issue)/page/year: 53,23,1969
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Intraperitoneal
DOSE :
10 mg/kg
SEX/DURATION :
female 9 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetal death
REFERENCE :
CCROBU Cancer Chemotherapy Reports, Part 1. (Washington, DC) V.52(6)-59, 1968-75. For publisher information, see CTRRDO. Volume(issue)/page/year: 53,23,1969

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）:0.8

2.氢键供体数量:3

3.氢键受体数量:12

4.可旋转化学键数量:6

5.互变异构体数量:645

6.拓扑分子极性表面积:182

7.重原子数量:38

8.表面电荷:0

9.复杂度:1330

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:1

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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