8-amino-4-thia-2,9-diazatricyclo[8.4.0.03,7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde hydrochloride

• ChemBase编号: 160498
• 分子式: C12H10ClN3OS
• 平均质量: 279.7453
• 单一同位素质量: 279.02331064
• SMILES: c12c(Nc3c(C(=N1)N)cc(s3)C=O)cccc2.Cl
• Canonical SMILES: O=Cc1sc2c(c1)C(=Nc1c(N2)cccc1)N.Cl
• InChI: InChI=1S/C12H9N3OS.ClH/c13-11-8-5-7(6-16)17-12(8)15-10-4-2-1-3-9(10)14-11;/h1-6,15H,(H2,13,14);1H
• InChIKey: BQWDQAJYZPBBKB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-amino-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde hydrochloride
• IUPAC传统名: 8-amino-4-thia-2,9-diazatricyclo[8.4.0.0^3,^7]tetradeca-1(10),3(7),5,8,11,13-hexaene-5-carbaldehyde hydrochloride
• 别名: 4-Amino-10H-thieno[2,3-b][1,5]benzodiazepine-2-carboxaldehyde Monohydrochloride; 4-Aminothieno[2,3-b][1,5]benzodiazepine-2-carboxaldehyde Hydrochloride

登记号

• CAS号: 186792-96-1
• PubChem SID: 162254633
• PubChem CID: 71313357

理论计算性质

• Acid pKa: 12.802285
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 1.8074231
• LogD (pH = 7.4): 2.192685
• Log P: 2.200871
• 摩尔折射率: 69.0661 cm^3
• 极化性: 24.581074 Å^3
• 极化表面积: 67.48 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

• 溶解度: DMSO
• 外观: Brown Solid

详细说明

Toronto Research Chemicals - A630335

Intermediate in the preparation of Olanzapine intermediates.

参考文献

• Calligaro, D., et al.: Bioorg. Med. Chem. Lett., 7, 25 (1997)