methyl 4-[(Z)-N'-hydroxycarbamimidoyl]benzoate

• ChemBase编号: 77145
• 分子式: C9H10N2O3
• 平均质量: 194.1873
• 单一同位素质量: 194.06914219
• SMILES: N(=C(\c1ccc(cc1)C(=O)OC)/N)/O
• Canonical SMILES: COC(=O)c1ccc(cc1)/C(=N/O)/N
• InChI: InChI=1S/C9H10N2O3/c1-14-9(12)7-4-2-6(3-5-7)8(10)11-13/h2-5,13H,1H3,(H2,10,11)
• InChIKey: IGHWNCLZGNNKBN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 4-[(Z)-N'-hydroxycarbamimidoyl]benzoate; methyl 4-(N'-hydroxycarbamimidoyl)benzoate
• IUPAC传统名: methyl 4-[(Z)-N'-hydroxycarbamimidoyl]benzoate; methyl 4-(N'-hydroxycarbamimidoyl)benzoate
• 别名: methyl 4-[(Z)-amino(hydroxyimino)methyl]benzoate; Methyl 4-[(Z)-amino(hydroxyimino)methyl]benzoate 95%; Methyl 4-[amino(hydroxyimino)methyl]benzoate

登记号

• CAS号: 65695-05-8; 184778-33-4
• MDL号: MFCD08689689; MFCD06797503
• PubChem SID: 162042019
• PubChem CID: 9644611

理论计算性质

• Acid pKa: 8.796471
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.87162775
• LogD (pH = 7.4): 0.8762106
• Log P: 0.89400953
• 摩尔折射率: 51.1055 cm^3
• 极化性: 19.171055 Å^3
• 极化表面积: 84.91 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 172-174°C

安全信息

• 保存注意事项: Irritant

产品相关信息

• 纯度: 95%