吡乙酸三氮萘

吡乙酸三氮萘 基本信息
CAS号 19562-30-2 分子式 C14H16N4O3
分子量 288.30200 精确质量 　288.12200
PSA 　88.32000 LogP 　1.17480
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目录
基本信息 物化性质 毒性 结构与计算数据

基本信息 展开↓

CAS号：
19562-30-2
分子式：
C14H16N4O3
分子量：
288.30200
中文名称：
吡乙酸三氮萘
英文名称：
Piromidic Acid
中文别名：
吡乙酸三氮萘;
吡咯嘧啶酸
英文别名：
Piromidic Acid;
8-ethyl-5-oxo-2-pyrrolidin-1-ylpyrido[2,3-d]pyrimidine-6-carboxylic acid
精确分子量/精确质量：
288.12200
极性分子表面积/PSA：
88.32000
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。
EINECS：
243-161-4

物化性质展开↓

密度：
1.4g/cm3
沸点：
504ºC at 760mmHg
闪点：
258.6ºC
折射率：
1.633
蒸汽压：
5.58E-11mmHg at 25°C
其它信息：

1.       性状：不确定

2.       密度（g/mL,25/4℃）：不确定

3.       相对蒸汽密度（g/mL,空气=1）：不确定

4.       熔点（ºC）：不确定

5.       沸点（ºC,常压）：不确定

6.       沸点（ºC, 5.2kPa）：不确定

7.       折射率：不确定

8.       闪点（ºC）：不确定

9.       比旋光度（º）：不确定

10.    自燃点或引燃温度（ºC）：不确定

11.    蒸气压（kPa,25ºC）：不确定

12.    饱和蒸气压（kPa,60ºC）：不确定

13.    燃烧热（KJ/mol）：不确定

14.    临界温度（ºC）：不确定

15.    临界压力（KPa）：不确定

16.    油水（辛醇/水）分配系数的对数值：不确定

17.    爆炸上限（%,V/V）：不确定

18.    爆炸下限（%,V/V）：不确定

19.    溶解性：不确定

毒理性展开↓

CHEMICAL IDENTIFICATION

RTECS NUMBER :
UV1153900
CHEMICAL NAME :
Pyrido(2,3-d)pyrimidine-6-carboxylic acid, 5,8-dihydro-8-ethyl-5-oxo-2-(1-pyrrolidinyl)-
CAS REGISTRY NUMBER :
19562-30-2
LAST UPDATED :
199612
DATA ITEMS CITED :
12
MOLECULAR FORMULA :
C14-H16-N4-O3
MOLECULAR WEIGHT :
288.34
WISWESSER LINE NOTATION :
T66 BN DN GV JNJ HVQ J2 C- AT5NTJ

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>5 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 19,404,1971
TYPE OF TEST :
LD - Lethal dose
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>4200 mg/kg
TOXIC EFFECTS :
Behavioral - somnolence (general depressed activity) Skin and Appendages - hair Nutritional and Gross Metabolic - weight loss or decreased weight gain
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 6,1815,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
>3 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 4,90,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
158 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
AACHAX Antimicrobial Agents and Chemotherapy (1961-70). (Ann Arbor, MI) 1961-70. For publisher information, see AMACCQ. Volume(issue)/page/year: -,117,1970
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1500 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
37ASAA "Kirk-Othmer Encyclopedia of Chemical Technology," 3rd ed., Grayson, M., and D. Eckroth, eds., New York, John Wiley & Sons, Inc., 1978 Volume(issue)/page/year: 2,782,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intraperitoneal
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
900 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
37ASAA "Kirk-Othmer Encyclopedia of Chemical Technology," 3rd ed., Grayson, M., and D. Eckroth, eds., New York, John Wiley & Sons, Inc., 1978 Volume(issue)/page/year: 2,782,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Subcutaneous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
1470 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
IYKEDH Iyakuhin Kenkyu. Study of Medical Supplies. (Nippon Koteisho Kyokai, 12-15, 2-chome, Shibuya, Shibuya-ku, Tokyo 150, Japan) V.1- 1970- Volume(issue)/page/year: 4,90,1973
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
100 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
37ASAA "Kirk-Othmer Encyclopedia of Chemical Technology," 3rd ed., Grayson, M., and D. Eckroth, eds., New York, John Wiley & Sons, Inc., 1978 Volume(issue)/page/year: 2,782,1978
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Mammal - dog
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 19,404,1971
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Primate - monkey
DOSE/DURATION :
>2 gm/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
REFERENCE :
NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 19,404,1971 ** OTHER MULTIPLE DOSE TOXICITY DATA **
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
16800 mg/kg/28D-C
TOXIC EFFECTS :
Liver - changes in liver weight Endocrine - changes in thymus weight Blood - changes in leukocyte (WBC) count
REFERENCE :
YACHDS Yakuri to Chiryo. Pharmacology and Therapeutics. (Raifu Saiensu Shuppan K.K., 2-5-13, Yaesu, Chuo-ku, Tokyo 104, Japan) V.1- 1972- Volume(issue)/page/year: 6,1815,1978
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
499200 mg/kg/26W-I
TOXIC EFFECTS :
Lungs, Thorax, or Respiration - other changes Blood - changes in serum composition (e.g. TP, bilirubin, cholesterol) Blood - changes in leukocyte (WBC) count
REFERENCE :
NKRZAZ Chemotherapy (Tokyo). (Nippon Kagaku Ryoho Gakkai, 2-20-8 Kamiosaki, Shinagawa-Ku, Tokyo 141, Japan) V.1- 1953- Volume(issue)/page/year: 19,404,1971
毒理学数据：

急性毒性：大鼠口腔LD50：>5 mg/kg；大鼠腹腔LD：>4200 mg/kg；大鼠皮下注射LD50：>3 mg/kg；大鼠静脉LD50：158 mg/kg；小鼠口腔LD50：1500 mg/kg；小鼠腹腔LD50：900 mg/kg；小鼠皮下注射LD50：1470 mg/kg；小鼠静脉LD50：100 mg/kg； 小狗口经LD50：>2 mg/kg；猴子口经LD50：>2 mg/kg；

分子结构与计算化学数据展开↓

分子结构数据

1、   摩尔折射率：73.54

2、   摩尔体积（m3/mol）：205.9

3、   等张比容（90.2K）：596.7

4、   表面张力（dyne/cm）：70.5

5、   极化率（10-24cm3）：29.15

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:7

4.可旋转化学键数量:3

5.互变异构体数量:无

6.拓扑分子极性表面积86.6

7.重原子数量:21

8.表面电荷:0

9.复杂度:473

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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