5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine dihydrobromide

• ChemBase编号: 18010
• 分子式: C7H13Br2N3S
• 平均质量: 331.07122
• 单一同位素质量: 328.91969243
• SMILES: c12c(nc(s1)N)CCN(C2)C.Br.Br
• Canonical SMILES: CN1CCc2c(C1)sc(n2)N.Br.Br
• InChI: InChI=1S/C7H11N3S.2BrH/c1-10-3-2-5-6(4-10)11-7(8)9-5;;/h2-4H2,1H3,(H2,8,9);2*1H
• InChIKey: ZZGWAKWQAAQNLF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-methyl-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine dihydrobromide
• IUPAC传统名: 5-methyl-4H,6H,7H-[1,3]thiazolo[5,4-c]pyridin-2-amine dihydrobromide
• 别名: 5-Methyl-4,5,6,7-tetrahydro-thiazolo[5,4-c]-pyridin-2-ylamine dihydrobromide

登记号

• MDL号: MFCD09997594
• PubChem SID: 160981317
• PubChem CID: 23135477

理论计算性质

• Acid pKa: 16.753038
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.7581843
• LogD (pH = 7.4): -0.0049670464
• Log P: 0.63091075
• 摩尔折射率: 46.4987 cm^3
• 极化性: 17.331606 Å^3
• 极化表面积: 42.15 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false