Basic information
- CAS
93247-79-1- Standard SMILES
COC(=O)c1cccc(C=CN(C)C)c1[N+](=O)[O-]- InChIKey
PPCHVJGFXSDKDO-UHFFFAOYSA-N- Molecular formula
- C12H14N2O4
- Average molar mass
- 250.25 g/mol
- Monoisotopic mass
- 250.09535693
Names & identifiers
- Preferred name
- Methyl 3-[2-(dimethylamino)ethenyl]-2-nitrobenzoate
- IUPAC
- methyl 3-[2-(dimethylamino)ethenyl]-2-nitrobenzoate
- English name
- (E)-Methyl 3-(2-(diMethylaMino)vinyl)-2-nitrobenzoate
- Molecular formula
- C12H14N2O4
- Molecular weight
- 250.25
Names & synonyms
93247-79-1methyl 3-[2-(dimethylamino)ethenyl]-2-nitrobenzoateBenzoic acid, 3-[2-(dimethylamino)ethenyl]-2-nitro-, methyl esterMethyl 3-(2-(dimethylamino)vinyl)-2-nitrobenzoate(E)-methyl3-(2-(dimethylamino)vinyl)-2-nitrobenzoateCBMicro_019264DR98E6FWP5SCHEMBL3781860SCHEMBL30979604DTXSID001224473AKOS032961208DB-198541
Show more names
Nirapali Impurity 29 (isomer mixture)Niraparib Impurity 7 (Mixture of Isomers)β-(dimethylamino)-3-carbomethoxy-2-nitrostyrene(E)-Methyl 3-(2-(diMethylaMino)vinyl)-2-nitrobenzoate(R)-tert-butyl 3-(4-((tert-butoxycarbonyl)amino)phenyl)piperidine-1-carboxylate
Database identifiers
- CAS
93247-79-1- PubChem CID
- 106599
- DTXSID
DTXSID001224473
Properties
Computed structural properties
- XLogP
- 2.2
- Topological polar surface area
- 75.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 335
Physicochemical properties
- Melting point
- 131 °C · 131 °C(Solv: isopropanol (67-63-0))
- Boiling point
- 392.2 · 392.2±42.0 °C(Predicted)
- Density
- 1.227 · 1.227±0.06 g/cm3(Predicted)
- pka
- 6.79 · 6.79±0.70(Predicted)
Chemistry & industry
Suppliers15 total
湖北瑞玛标物科技有限公司15787879035 15787875101 · [email protected]
深圳鼎邦化学品有限公司15616500668 · [email protected]
T&W GROUP021-61551611 13296011611 · [email protected]
大赛璐药物手性技术（上海）有限公司021-50460086-9 15921403865 · [email protected]
金瓯生物医药（南京）有限公司13000000000 · [email protected]
南京恰风和医药科技有限公司025-57018978 18251899859 · [email protected]
河南誉康卓宁进出口有限公司13393721940 · [email protected]
上海策嵘生物科技有限公司（定制合成实验室）13917420128 13062833949 · [email protected]
南雄市普强生物科技有限公司15702096460 13602449734 · [email protected]
郑州如科生物科技有限公司15981811963 · [email protected]
河南阿尔法化工有限公司0371-55051623 18137891487 · [email protected]
ATK CHEMICAL COMPANY LIMITED+undefined-21-51877795 · [email protected]
湖北摩科化学有限公司18627753421; 18627756402 · [email protected]
深圳市恒丰万达医药科技有限公司13986652530 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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