4-chloro-2-phenylquinazoline

• ChemBase编号: 84821
• 分子式: C14H9ClN2
• 平均质量: 240.68766
• 单一同位素质量: 240.04542598
• SMILES: n1c(c2c(cccc2)nc1c1ccccc1)Cl
• Canonical SMILES: Clc1nc(nc2c1cccc2)c1ccccc1
• InChI: InChI=1S/C14H9ClN2/c15-13-11-8-4-5-9-12(11)16-14(17-13)10-6-2-1-3-7-10/h1-9H
• InChIKey: OBHKONRNYCDRKM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 4-chloro-2-phenylquinazoline
• IUPAC传统名: amexol
• 别名: 4-氯-2-苯基喹唑啉; 4-chloro-2-phenylquinazoline; NSC 400965; AM-ex-OL®; 4-Chloro-2-phenylquinazoline

登记号

• CAS号: 6484-25-9
• EC号: 229-346-2
• MDL号: MFCD00006713
• PubChem SID: 162071937; 24849981
• PubChem CID: 80977

理论计算性质

• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 4.643615
• LogD (pH = 7.4): 4.643633
• Log P: 4.6436334
• 摩尔折射率: 80.0777 cm^3
• 极化性: 28.328436 Å^3
• 极化表面积: 25.78 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 124-126 °C(lit.)

安全信息

• 德国WGK号: 3

产品相关信息

• 纯度: 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C14H9ClN2

详细说明

Sigma Aldrich - 162434

包装
5 g in glass bottle
Application
Reactant involved in the synthesis of biologically active molecules including:
• Nitrotriazole amines or nitroimidazole amines for use as antitrypanosomal activity and mammalian cytotoxicity1
• Quinazoline-containing piperazinylpyrimidine derivatives with antitumor activity2
• Quinazoline substituted cyclopentane as HCV NS3/4A protease inhibitors3
• Quinazolines with antibacterial and antitumor activity4
• Aurora inhibitor MK-04575Reactant involved in Suzuki-Miyaura cross-coupling6 and catalyst-free / base-free water promoted nucleophilic aromatic substitution7
法律信息
AM-ex-OL 注册商标 Sigma-Aldrich Co. LLC