2-(4-methylphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine dihydrobromide

• ChemBase编号: 55684
• 分子式: C13H16Br2N2S
• 平均质量: 392.15254
• 单一同位素质量: 389.94009352
• SMILES: n1c(sc2c1CCNC2)c1ccc(cc1)C.Br.Br
• Canonical SMILES: Cc1ccc(cc1)c1nc2c(s1)CNCC2.Br.Br
• InChI: InChI=1S/C13H14N2S.2BrH/c1-9-2-4-10(5-3-9)13-15-11-6-7-14-8-12(11)16-13;;/h2-5,14H,6-8H2,1H3;2*1H
• InChIKey: MXSMGMRCEABBFW-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(4-methylphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine dihydrobromide
• IUPAC传统名: 2-(4-methylphenyl)-4H,5H,6H,7H-[1,3]thiazolo[5,4-c]pyridine dihydrobromide
• 别名: 2-(4-Methylphenyl)-4,5,6,7-tetrahydro-[1,3]thiazolo[5,4-c]pyridine hydrobromide

登记号

• MDL号: MFCD18071281
• PubChem SID: 162060447
• PubChem CID: 56773697

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.07381611
• LogD (pH = 7.4): 1.7202715
• Log P: 2.9307303
• 摩尔折射率: 77.1731 cm^3
• 极化性: 26.388613 Å^3
• 极化表面积: 24.92 Å^2
• 可自由旋转的化学键: 1
• 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