1-[4-(hydroxymethyl)phenyl]guanidine

• ChemBase编号: 4554
• 分子式: C8H11N3O
• 平均质量: 165.19244
• 单一同位素质量: 165.09021199
• SMILES: C(=N)(Nc1ccc(cc1)CO)N
• Canonical SMILES: OCc1ccc(cc1)NC(=N)N
• InChI: InChI=1S/C8H11N3O/c9-8(10)11-7-3-1-6(5-12)2-4-7/h1-4,12H,5H2,(H4,9,10,11)
• InChIKey: JAFHTIHHRCEJDS-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[4-(hydroxymethyl)phenyl]guanidine
• IUPAC传统名: 1-[4-(hydroxymethyl)phenyl]guanidine
• 别名: 1-[4-(hydroxymethyl)phenyl]guanidine

登记号

• PubChem SID: 160967986; 99443371
• PubChem CID: 17975425

理论计算性质

JChem

• Acid pKa: 15.101105
• 质子受体: 4
• 质子供体: 4
• LogD (pH = 5.5): -2.2347503
• LogD (pH = 7.4): -2.174903
• Log P: 0.17988907
• 摩尔折射率: 59.0077 cm^3
• 极化性: 17.624403 Å^3
• 极化表面积: 82.13 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: 0.3
• LOG S: -2.28
• 溶解度: 8.58e-01 g/l

详细说明

DrugBank - DB06900

Drug information: experimental