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

• ChemBase ID: 308524
• Molecular Formular: C7H4BrFN2S
• Molecular Mass: 247.0874632
• Monoisotopic Mass: 245.92625936
• SMILES: n1c2c(sc1N)cc(cc2Br)F
• Canonical SMILES: Fc1cc(Br)c2c(c1)sc(n2)N
• InChI: InChI=1S/C7H4BrFN2S/c8-4-1-3(9)2-5-6(4)11-7(10)12-5/h1-2H,(H2,10,11)
• InChIKey: CEYPUSNLJCQPQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-6-fluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-bromo-6-fluoro-1,3-benzothiazol-2-amine
• Synonyms: 4-bromo-6-fluoro-1,3-benzothiazol-2-amine

Database IDs

• CAS Number: 383131-15-5
• MDL Number: MFCD02664333

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8714552
• LogD (pH = 7.4): 2.8801384
• Log P: 2.8802505
• Molar Refractivity: 49.1416 cm^3
• Polarizability: 19.381733 Å^3
• Polar Surface Area: 38.91 Å^2