5,6-difluoro-1,3-benzothiazol-2-amine

• ChemBase ID: 265725
• Molecular Formular: C7H4F2N2S
• Molecular Mass: 186.1818664
• Monoisotopic Mass: 186.00632558
• SMILES: n1c(sc2c1cc(c(c2)F)F)N
• Canonical SMILES: Nc1sc2c(n1)cc(c(c2)F)F
• InChI: InChI=1S/C7H4F2N2S/c8-3-1-5-6(2-4(3)9)12-7(10)11-5/h1-2H,(H2,10,11)
• InChIKey: LTJNALXNNMUKHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-difluoro-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 5,6-difluoro-1,3-benzothiazol-2-amine
• Synonyms: 5,6-difluoro-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD02944727
• PubChem SID: 164321635
• PubChem CID: 15050559

CALCULATED PROPERTIES

• Acid pKa: 16.525314
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.195377
• LogD (pH = 7.4): 2.253403
• Log P: 2.2541997
• Molar Refractivity: 41.7352 cm^3
• Polarizability: 16.185345 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C
• Hydrophobicity(logP): 2.051

Product Information

• Purity: 95%