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

• ChemBase编号: 70350
• 分子式: C9H9NO2
• 平均质量: 163.17326
• 单一同位素质量: 163.06332853
• SMILES: N1C(=O)CCc2ccc(cc12)O
• Canonical SMILES: Oc1cc2NC(=O)CCc2cc1
• InChI: InChI=1S/C9H9NO2/c11-7-3-1-6-2-4-9(12)10-8(6)5-7/h1,3,5,11H,2,4H2,(H,10,12)
• InChIKey: LKLSFDWYIBUGNT-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 7-hydroxy-1,2,3,4-tetrahydroquinolin-2-one
• IUPAC传统名: 7-hydroxy-3,4-dihydro-1H-quinolin-2-one
• 别名: 7-羟基-3,4-二氢-2(1H)-喹啉酮; 7-羟基-2(1H)-3,4-二氢喹啉酮; 7-羟基-3,4-二氢喹诺酮; 3,4-二氢-7-羟基-2(1H)-喹啉酮; 7-Hydroxy-3,4-dihydrocarbostyril; 3,4-DIHYDRO-7-HYDROXY-2(1H)-QUINOLINONE; 7-Hydroxycarbostyril; 3,4-Dihydro-7-hydroxy-2(1H)-quinolinone; 3,4-Dihydro-7-hydroxy-carbostyril; 3,4-Dihydro-7-hydroxyquinoline-2(1H)-one; 7-hydroxy-3,4-dihydroquinolin-2(1H)-one; 7-Hydroxy-1,2,3,4-tetrahydro-2-chinolinon; 7-Hydroxy-3,4-dihydro-2(1H)-chinolinon; 7-Hydroxy-1,2,3,4-tetrahydro-2-quinolinone; 7-Hydroxy-3,4-dihydrocarbostyril; 7-Hydroxy-3,4-dihydro-2(1H)-quinolinone; 3,4-Dihydro-7-hydroxy-1H-quinolin-2-one

登记号

• CAS号: 22246-18-0
• MDL号: MFCD06410891
• PubChem SID: 162036070; 24885275
• PubChem CID: 2785758

理论计算性质

• Acid pKa: 9.208851
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): 1.2129692
• LogD (pH = 7.4): 1.2064022
• Log P: 1.2130536
• 摩尔折射率: 46.1668 cm^3
• 极化性: 16.929388 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

• 溶解度: DMSO; Methanol
• 外观: Pale Yellow Powder
• 熔点: 230-234°C; 233-235°C; 233-237 °C

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-43; 36/37/38
• 安全公开号: 26-37; 36/37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317; H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A; P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C9H9NO2

详细说明

Sigma Aldrich - 675369

包装
1 g in glass bottle

Toronto Research Chemicals - D449145

An antitumor agent. Hydroxyindole analog inhibitor tyrosinase melanoma. This compound is also used in the preparation of aripiprazole (A771000).

参考文献

• Bouchard, B., et al.: J. Exp. Med., 169, 2029 (1989)
• Kim, Y., et al.: J. Biol. Chem., 277, 16340 (1989)
• Cho, S., et al.: Bioorg. Med. Chem. Lett., 16, 2682 (1989)