6-bromo-4-fluoro-1,3-benzothiazol-2-amine

• ChemBase编号: 143658
• 分子式: C7H4BrFN2S
• 平均质量: 247.0874632
• 单一同位素质量: 245.92625936
• SMILES: c1c(cc2c(c1F)nc(s2)N)Br
• Canonical SMILES: Brc1cc(F)c2c(c1)sc(n2)N
• InChI: InChI=1S/C7H4BrFN2S/c8-3-1-4(9)6-5(2-3)12-7(10)11-6/h1-2H,(H2,10,11)
• InChIKey: UTJKGZXNIBEVEF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 6-bromo-4-fluoro-1,3-benzothiazol-2-amine
• IUPAC传统名: 6-bromo-4-fluoro-1,3-benzothiazol-2-amine
• 别名: 6-bromo-4-fluoro-1,3-benzothiazol-2-amine; 6-Bromo-4-fluoro-1,3-benzothiazol-2-amine

登记号

• CAS号: 383131-45-1
• MDL号: MFCD02664349
• PubChem SID: 162237875
• PubChem CID: 3660672

理论计算性质

• Acid pKa: 16.749924
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.8786054
• LogD (pH = 7.4): 2.8802297
• Log P: 2.8802505
• 摩尔折射率: 49.1416 cm^3
• 极化性: 19.378868 Å^3
• 极化表面积: 38.91 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C7H4BrFN2S

详细说明

Sigma Aldrich - CBR00095

Other Notes
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