6-hydroxy-1,2,3,4-tetrahydroquinolin-2-one

• ChemBase编号: 75206
• 分子式: C9H9NO2
• 平均质量: 163.17326
• 单一同位素质量: 163.06332853
• SMILES: N1c2ccc(cc2CCC1=O)O
• Canonical SMILES: O=C1CCc2c(N1)ccc(c2)O
• InChI: InChI=1S/C9H9NO2/c11-7-2-3-8-6(5-7)1-4-9(12)10-8/h2-3,5,11H,1,4H2,(H,10,12)
• InChIKey: HOSGXJWQVBHGLT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 6-hydroxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 6-羟基-1,2,3,4-四氢-2-喹啉酮; 6-羟基-3,4-二氢喹啉酮; 6-羟基-3,4-二氢-2(1H)-喹诺酮; 6-Hydroxy-2-oxo-1,2,3,4-tetrahydroquinoline; 3,4-Dihydro-6-hydroxyquinolin-2(1H)-one; 3,4-Dihydro-6-hydroxy-2(1H)-quinolinone; 3,4-Dihydro-6-hydroxy-carbostyril; 3,4-Dihydro-6-hydroxycarbostyril; 6-Hydroxy-3,4-dihydro-1H-quinoline-2-one; 6-hydroxy-3,4-dihydroquinolin-2(1H)-one; 6-Hydroxy-1,2,3,4-tetrahydro-2-quinolinone; 6-Hydroxy-3,4-dihydrocarbstyril; 6-Hydroxy-3,4-dihydro-2(1H)-quinolinone

登记号

• CAS号: 54197-66-9
• MDL号: MFCD02179410
• PubChem SID: 162040124
• PubChem CID: 2774040

理论计算性质

• Acid pKa: 9.402344
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2129995
• LogD (pH = 7.4): 1.2087808
• Log P: 1.2130536
• 摩尔折射率: 46.1668 cm^3
• 极化性: 16.928665 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: Off-white solid
• 熔点: 236-240 °C; 238-240°C; 239 - 241°C
• 疏水性(logP): 0.629

安全信息

• 保存注意事项: Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C9H9NO2

详细说明

Sigma Aldrich - 675350

包装
1 g in glass bottle

Toronto Research Chemicals - H941423

A metabolite of Cilostazole.

参考文献

• Gitto, R., et al.: J. Med. Chem., 46, 3758 (2003)
• Xie, Z., et al.: Bioorg. Med. Chem. Lett., 15, 4803 (2003)