(2R)-5-bromo-2,3-dihydro-1H-inden-2-ol

• ChemBase编号: 162851
• 分子式: C9H9BrO
• 平均质量: 213.07116
• 单一同位素质量: 211.98367691
• SMILES: c1(ccc2c(c1)C[C@@H](C2)O)Br
• Canonical SMILES: O[C@@H]1Cc2c(C1)cc(cc2)Br
• InChI: InChI=1S/C9H9BrO/c10-8-2-1-6-4-9(11)5-7(6)3-8/h1-3,9,11H,4-5H2/t9-/m1/s1
• InChIKey: QYVONEHTDRTAHN-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: (2R)-5-bromo-2,3-dihydro-1H-inden-2-ol
• IUPAC传统名: (2R)-5-bromo-2,3-dihydro-1H-inden-2-ol
• 别名: (R)-5-Bromo-2,3-dihydro-1H-inden-2-ol; (S)-5-Bromo-2,3-dihydro-1H-inden-2-ol

登记号

• PubChem SID: 162256986
• PubChem CID: 52215331

理论计算性质

• Acid pKa: 15.02374
• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): 2.3629653
• LogD (pH = 7.4): 2.3629653
• Log P: 2.3629653
• 摩尔折射率: 48.2315 cm^3
• 极化性: 18.381727 Å^3
• 极化表面积: 20.23 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - B684065

Concise syntheses of 2-aminoindans via indan-2-ol.

Toronto Research Chemicals - B684070

Concise syntheses of 2-aminoindans via indan-2-ol.

参考文献

• Cannon, J., et al.: J. Med. Chem., 25, 1442 (1982)
• Nilsson, C., et al.: Life Sci., 64, 939 (1982)
• ,,,10a) Dannenfelser, R; J Pharm Sci 2004, 93, 1165
• Cannon, J., et al.: J. Med. Chem., 25, 1442 (1982)
• Nilsson, C., et al.: Life Sci., 64, 939 (1982)
• ,,,10a) Dannenfelser, R; J Pharm Sci 2004, 93, 1165