3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; acetic acid

• ChemBase编号: 264215
• 分子式: C19H23N3O3
• 平均质量: 341.40422
• 单一同位素质量: 341.17394161
• SMILES: N(c1cc(O)ccc1)(CC1=NCCN1)c1ccc(cc1)C.C(=O)(O)C
• Canonical SMILES: Cc1ccc(cc1)N(c1cccc(c1)O)CC1=NCCN1.CC(=O)O
• InChI: InChI=1S/C17H19N3O.C2H4O2/c1-13-5-7-14(8-6-13)20(12-17-18-9-10-19-17)15-3-2-4-16(21)11-15;1-2(3)4/h2-8,11,21H,9-10,12H2,1H3,(H,18,19);1H3,(H,3,4)
• InChIKey: BKSNZPUAZBUONA-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; acetic acid
• IUPAC传统名: acetic acid; phentolamine
• 别名: 3-[(4,5-dihydro-1H-imidazol-2-ylmethyl)(4-methylphenyl)amino]phenol; acetic acid

登记号

• MDL号: MFCD13196280
• PubChem SID: 164320125
• PubChem CID: 45792519

理论计算性质

• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 0.5305635
• LogD (pH = 7.4): 1.3010917
• Log P: 2.515108
• 摩尔折射率: 84.2513 cm^3
• 极化性: 31.93207 Å^3
• 极化表面积: 47.86 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true
• Acid pKa: 9.779238

分子性质

理化性质

• 疏水性(logP): 3.809

产品相关信息

• 纯度: 95%