4-(difluoromethoxy)-1,3-benzothiazol-2-amine

• ChemBase ID: 270989
• Molecular Formular: C8H6F2N2OS
• Molecular Mass: 216.2078464
• Monoisotopic Mass: 216.01689026
• SMILES: n1c2c(sc1N)cccc2OC(F)F
• Canonical SMILES: FC(Oc1cccc2c1nc(s2)N)F
• InChI: InChI=1S/C8H6F2N2OS/c9-7(10)13-4-2-1-3-5-6(4)12-8(11)14-5/h1-3,7H,(H2,11,12)
• InChIKey: JUHFOUUZNXNWQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(difluoromethoxy)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-(difluoromethoxy)-1,3-benzothiazol-2-amine
• Synonyms: 4-(difluoromethoxy)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11189737
• PubChem SID: 164326899
• PubChem CID: 28941930

CALCULATED PROPERTIES

• Acid pKa: 16.917486
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7329006
• LogD (pH = 7.4): 2.7378197
• Log P: 2.7378829
• Molar Refractivity: 47.7745 cm^3
• Polarizability: 18.816246 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 144 - 146°C
• Hydrophobicity(logP): 2.572

Product Information

• Purity: 95%