4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 250073
• Molecular Formular: C11H10F2N2OS
• Molecular Mass: 256.2717064
• Monoisotopic Mass: 256.04819039
• SMILES: n1c(c(sc1N)C)c1ccc(OC(F)F)cc1
• Canonical SMILES: FC(Oc1ccc(cc1)c1nc(sc1C)N)F
• InChI: InChI=1S/C11H10F2N2OS/c1-6-9(15-11(14)17-6)7-2-4-8(5-3-7)16-10(12)13/h2-5,10H,1H3,(H2,14,15)
• InChIKey: TXHATARQKDPFJO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-[4-(difluoromethoxy)phenyl]-5-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD04837239
• PubChem SID: 164305983
• PubChem CID: 2441966

CALCULATED PROPERTIES

• Acid pKa: 17.670574
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.883225
• LogD (pH = 7.4): 3.9346864
• Log P: 3.9353862
• Molar Refractivity: 61.7327 cm^3
• Polarizability: 23.927582 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.993

Product Information

• Purity: 95%