4,5-difluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 245451
• Molecular Formular: C7H4F2N2S
• Molecular Mass: 186.1818664
• Monoisotopic Mass: 186.00632558
• SMILES: c12nc(sc2ccc(c1F)F)N
• Canonical SMILES: Nc1sc2c(n1)c(F)c(cc2)F
• InChI: InChI=1S/C7H4F2N2S/c8-3-1-2-4-6(5(3)9)11-7(10)12-4/h1-2H,(H2,10,11)
• InChIKey: SNFPJGYGBQVSDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,5-difluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4,5-difluoro-1,3-benzothiazol-2-amine
• Synonyms: 4,5-difluoro-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD12785751
• PubChem SID: 164301361
• PubChem CID: 61075402

CALCULATED PROPERTIES

• Acid pKa: 16.933521
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.2513845
• LogD (pH = 7.4): 2.2541642
• Log P: 2.2541997
• Molar Refractivity: 41.7352 cm^3
• Polarizability: 16.190603 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%