{12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.02,6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol

• ChemBase编号: 131701
• 分子式: C17H13ClN4O
• 平均质量: 324.76432
• 单一同位素质量: 324.07778874
• SMILES: c1ccc(cc1)C1=NCc2nnc(n2c2c1cc(cc2)Cl)CO
• Canonical SMILES: OCc1nnc2n1c1ccc(cc1C(=NC2)c1ccccc1)Cl
• InChI: InChI=1S/C17H13ClN4O/c18-12-6-7-14-13(8-12)17(11-4-2-1-3-5-11)19-9-15-20-21-16(10-23)22(14)15/h1-8,23H,9-10H2
• InChIKey: ZURUZYHEEMDQBU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol
• IUPAC传统名: {12-chloro-9-phenyl-2,4,5,8-tetraazatricyclo[8.4.0.0^2,^6]tetradeca-1(10),3,5,8,11,13-hexaen-3-yl}methanol
• 别名: α-Hydroxyalprazolam; 6-Phenyl-8-chloro-4H-s-triazolo[4,3-a]benzodiazepine-1-methanol; α-Hydroxyalprazolam; 1-Hydroxy Alprazolam

登记号

• CAS号: 37115-43-8
• MDL号: MFCD00171226
• PubChem SID: 24895845; 162225978
• PubChem CID: 162244

理论计算性质

• Acid pKa: 13.716126
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 1.406759
• LogD (pH = 7.4): 1.5168984
• Log P: 1.5185
• 摩尔折射率: 100.5812 cm^3
• 极化性: 34.096928 Å^3
• 极化表面积: 63.3 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; DMSO; Ethyl Acetate; Methanol; methylene chloride: ~20 mg/mL, clear, colorless to faintly yellow
• 外观: white to off-white powder; Yellow solid
• 熔点: 129-134°C

安全信息

• 保存条件: -20°C Freezer
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 20/21/22
• 安全公开号: 36
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H312-H332
• GHS警示性声明: P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves
• 毒品管制信息: Home Office Schedule 4.1regulated under CDSA - not available from Sigma-Aldrich Canada

产品相关信息

• 纯度: ≥98% (TLC)

详细说明

Sigma Aldrich - H9149

Biochem/physiol Actions
Alprazolam metabolite

Toronto Research Chemicals - H761500

A metabolite of Alprazolam, an anxiolytic.