(2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride

• ChemBase编号: 178378
• 分子式: C14H22ClNO
• 平均质量: 255.78358
• 单一同位素质量: 255.13899201
• SMILES: c1cc(c2c(c1)C[C@H](CC2)NCCC)OC.Cl
• Canonical SMILES: CCCN[C@H]1CCc2c(C1)cccc2OC.Cl
• InChI: InChI=1S/C14H21NO.ClH/c1-3-9-15-12-7-8-13-11(10-12)5-4-6-14(13)16-2;/h4-6,12,15H,3,7-10H2,1-2H3;1H/t12-;/m0./s1
• InChIKey: ZOKTXMBBTXQAIC-YDALLXLXSA-N

名称和登记号

名称

• IUPAC标准名: (2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
• IUPAC传统名: (2S)-5-methoxy-N-propyl-1,2,3,4-tetrahydronaphthalen-2-amine hydrochloride
• 别名: (S)-5-Methoxy-N-propyl-2-Aminotetralin Hydrochloride; (S)-1,2,3,4-Tetrahydro-5-methoxy-N-propyl-2-naphthalenamine Hydrochloride

登记号

• CAS号: 93601-86-6
• PubChem SID: 164234288
• PubChem CID: 24754405

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.14770791
• LogD (pH = 7.4): 0.24344192
• Log P: 3.0861392
• 摩尔折射率: 67.3776 cm^3
• 极化性: 26.40184 Å^3
• 极化表面积: 21.26 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Methanol
• 外观: White to Off-White Solid
• 熔点: 258-260°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T293875

Intermediate in the production of antipsychotic agents and antiparkinson medications.

参考文献

• Homan, E., et al.: Bioorg. Med. Chem., 7, 1263 (1999)
• Biswas, S., et al.: J. Med. Chem., 51, 101 (1999)