ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate

• ChemBase编号: 79383
• 分子式: C11H12N2O3
• 平均质量: 220.22458
• 单一同位素质量: 220.08479225
• SMILES: N#Cc1cc(c(c(c1N)C)O)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cc(C#N)c(c(c1O)C)N
• InChI: InChI=1S/C11H12N2O3/c1-3-16-11(15)8-4-7(5-12)9(13)6(2)10(8)14/h4,14H,3,13H2,1-2H3
• InChIKey: AREVECVPDJASFB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
• IUPAC传统名: ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate
• 别名: ethyl 4-amino-5-cyano-2-hydroxy-3-methylbenzoate

登记号

• MDL号: MFCD02089547
• PubChem SID: 162044146
• PubChem CID: 2775029

理论计算性质

• Acid pKa: 8.595822
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.2202055
• LogD (pH = 7.4): 2.1939485
• Log P: 2.220557
• 摩尔折射率: 60.276 cm^3
• 极化性: 21.972864 Å^3
• 极化表面积: 96.34 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true