1H-indazol-5-ylmethanamine hydrochloride

• ChemBase编号: 171584
• 分子式: C8H10ClN3
• 平均质量: 183.6381
• 单一同位素质量: 183.05632502
• SMILES: Cl.c1(ccc2c(c1)cn[nH]2)CN
• Canonical SMILES: NCc1ccc2c(c1)cn[nH]2.Cl
• InChI: InChI=1S/C8H9N3.ClH/c9-4-6-1-2-8-7(3-6)5-10-11-8;/h1-3,5H,4,9H2,(H,10,11);1H
• InChIKey: QZEFLVVRBNSBHG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1H-indazol-5-ylmethanamine hydrochloride
• IUPAC传统名: 1H-indazol-5-ylmethanamine hydrochloride
• 别名: (1H-Indazol-5-yl)methanamine hydrochloride; 1H-Indazol-5-methanamine Hydrochloride; 1H-Indazole-5-methanamine Hydrochloride

登记号

• CAS号: 943845-78-1
• PubChem SID: 164227494
• PubChem CID: 70701051

理论计算性质

• Acid pKa: 13.555425
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -2.5516112
• LogD (pH = 7.4): -1.5131164
• Log P: 0.42207614
• 摩尔折射率: 44.5465 cm^3
• 极化性: 18.052803 Å^3
• 极化表面积: 54.7 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

• 纯度: 95+%

详细说明

Toronto Research Chemicals - I505500

Used in the preparation of amide containing heterobicyclic metalloprotease inhibitors.

参考文献

• Evangelista, M., et al.: Clin. Cancer Res., 12, 5924 (2006)
• Pazzaglia, S., et al.: Oncogene, 25, 5575 (2006)