4-(2,6-difluorophenyl)-1,3-thiazol-2-amine

• ChemBase ID: 257002
• Molecular Formular: C9H6F2N2S
• Molecular Mass: 212.2191464
• Monoisotopic Mass: 212.02197564
• SMILES: c1(nc(sc1)N)c1c(F)cccc1F
• Canonical SMILES: Nc1scc(n1)c1c(F)cccc1F
• InChI: InChI=1S/C9H6F2N2S/c10-5-2-1-3-6(11)8(5)7-4-14-9(12)13-7/h1-4H,(H2,12,13)
• InChIKey: ZRFCBSGOMCOUJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,6-difluorophenyl)-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(2,6-difluorophenyl)-1,3-thiazol-2-amine
• Synonyms: 4-(2,6-difluorophenyl)-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD03713937
• PubChem SID: 164312912
• PubChem CID: 777985

CALCULATED PROPERTIES

• Acid pKa: 16.548975
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.7966325
• LogD (pH = 7.4): 2.8057249
• Log P: 2.8058422
• Molar Refractivity: 50.6371 cm^3
• Polarizability: 19.582188 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 2.562

Product Information

• Purity: 95%