产品名称

英文名称：Cacotheline Monohydrate

同义词

Cacotheline、561-20-6、Cacotheline monohydrate、UNII-BAO9DAZ037、BAO9DAZ037、1281302-73-5、2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid、NSC-5069、2,3-dihydro-4-nitr

产品性质

CAS编号：561-20-6

分子式：C21H21N3O7·HNO3·H2O

分子量：490.43

MDL号：MFCD00077211

PubChem编号：68413

英文别名：Cacotheline|561-20-6|Cacotheline monohydrate|UNII-BAO9DAZ037|BAO9DAZ037|1281302-73-5|2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid|NSC-5069|2,3-dihydro-4-nitr

规格或纯度：>98.0%(T)

英文名称：Cacotheline Monohydrate

运输条件：常规运输

IUPAC Name：2-[(4S,12S,13R,14S,19R,21S)-9-nitro-7,8-dioxo-15-oxa-1,11-diazahexacyclo[16.3.1.04,12.04,21.05,10.013,19]docosa-5,9,17-trien-14-yl]acetic acid

INCHI：InChI=1S/C21H21N3O7/c25-12-6-11-17(18(19(12)28)24(29)30)22-20-16-10-5-14-21(11,20)2-3-23(14)8-9(10)1-4-31-13(16)7-15(26)27/h1,6,10,13-14,16,20,22H,2-5,7-8H2,(H,26,27)/t10-,13-,14-,16-,20-,21+/m0/s1

InChi Key：IVEMPCACOMNRGI-OFDJEBHLSA-N

Canonical SMILES：C1CN2CC3=CCOC(C4C3CC2C15C4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O

Isomeric SMILES：C1CN2CC3=CCO[C@H]([C@@H]4[C@H]3C[C@H]2[C@@]15[C@H]4NC6=C(C(=O)C(=O)C=C56)[N+](=O)[O-])CC(=O)O

PubChem CID：68413

UN Number：2811

Packing Group：I

一般危化品：一般危化品

象形图：

信号词：Danger

危险声明：H301 Toxic if swallowedH311 Toxic in contact with skinH331 Toxic if inhaled

预防措施声明：P261,P280,P302+P352,P321,P405,P501,P264,P271,P270,P304+P340,P403+P233,P330,P361+P364,P301+P316,P316

Class：6.1

Merck Index：1605

产品包装