Training data from https://doi.org/10.1039/C8SC04228D (9/10) · 10.1039/C8SC04228D
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IDENTITY
结构与身份
- 标准SMILES
- COC(=O)C=C(C)N
- InChIKey
- XKORCTIIRYKLLG-UHFFFAOYSA-N
- 分子式
- C5H9NO2
- 平均分子量
- 115.13 g/mol
- 单同位素质量
- 115.06332853
COMPUTED
结构计算性质
- XLogP
- 0.6
- 极性表面积
- 52.3 Ų
- 氢键供体
- 1
- 氢键受体
- 3
- 可旋转键
- 2
- 重原子
- 8
- 形式电荷
- 0
- 复杂度
- 118
HAZARDS
危害信息
Regulatory Information
Chemical: 2-Butenoic acid, 3-amino-, methyl ester
2-Butenoic acid, 3-amino-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
REGULATORY
法规信息
Regulatory Information
Chemical: 2-Butenoic acid, 3-amino-, methyl ester
2-Butenoic acid, 3-amino-, methyl ester: Does not have an individual approval but may be used under an appropriate group standard
USES
用途与制造
General Manufacturing Information
2-Butenoic acid, 3-amino-, methyl ester: ACTIVE
ALIASES
名称与别名
14205-39-1methyl 3-aminobut-2-enoateMethyl 3-amino-2-butenoateNifedipine EP Impurity DSCHEMBL62213CHEMBL3560468SCHEMBL10559216MFCD00071534AKOS0252436533-amino-but-2-enoic acid methyl esterAB00926SY005584DB-042603Benidipine Impurity E; Nifedipine EP Impurity D
REACTIONS
参与反应
Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Test data from https://doi.org/10.1039/C8SC04228D · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
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Training data from https://doi.org/10.1039/C8SC04228D (7/10) · 10.1039/C8SC04228D
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