3-[(1S)-1-(dimethylamino)ethyl]phenol

• ChemBase编号: 4124
• 分子式: C10H15NO
• 平均质量: 165.2322
• 单一同位素质量: 165.11536411
• SMILES: c1ccc(cc1[C@@H](N(C)C)C)O
• Canonical SMILES: CN([C@H](c1cccc(c1)O)C)C
• InChI: InChI=1S/C10H15NO/c1-8(11(2)3)9-5-4-6-10(12)7-9/h4-8,12H,1-3H3/t8-/m0/s1
• InChIKey: GQZXRLWUYONVCP-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: 3-[(1S)-1-(dimethylamino)ethyl]phenol
• IUPAC传统名: 3-[(1S)-1-(dimethylamino)ethyl]phenol
• 别名: (S)-3-(1-(Dimethylamino)ethyl)phenol; (S)-3-[1-(Dimethylamino)ethyl]phenol; 3-[(1S)-1-(Dimethylamino)ethyl]phenol; NAP 226-90; 3-[(1s)-1-(Dimethylamino)Ethyl]Phenol

登记号

• CAS号: 139306-10-8
• PubChem SID: 160967556; 46508821
• PubChem CID: 445892

理论计算性质

JChem

• Acid pKa: 9.517927
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -1.0048144
• LogD (pH = 7.4): 0.6918067
• Log P: 1.6894848
• 摩尔折射率: 51.0004 cm^3
• 极化性: 19.83812 Å^3
• 极化表面积: 23.47 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: 1.77
• LOG S: -0.64
• 溶解度: 3.79e+01 g/l

分子性质

理化性质

• 溶解度: Chloroform; Dimethyl Sulfoxide; Methanol
• 外观: Off-White Solid
• 熔点: 111-114°C

安全信息

• 保存条件: -20°C Freezer

产品相关信息

• 纯度: 95+%

详细说明

DrugBank - DB04556

Drug information: experimental

Toronto Research Chemicals - N325000

S-Enantiomer metabolite of Rivastigmine, a brain selective acetylcholinesterase inhibitor.

参考文献

• Rosler, M., et al.: Br. Med. J., 318, 633 (1999)
• Jann, M., et al.: Clin. Pharmacokinet., 41, 719 (1999)
• Frankfort, S., et al.: Int. J. Clin. Pract., 60, 646 (1999)