4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 233776
• Molecular Formular: C10H8F2N2S
• Molecular Mass: 226.2457264
• Monoisotopic Mass: 226.03762571
• SMILES: c1(nc(sc1C)N)c1cc(c(cc1)F)F
• Canonical SMILES: Nc1sc(c(n1)c1ccc(c(c1)F)F)C
• InChI: InChI=1S/C10H8F2N2S/c1-5-9(14-10(13)15-5)6-2-3-7(11)8(12)4-6/h2-4H,1H3,(H2,13,14)
• InChIKey: UCSZOFSNFUSPSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-(3,4-difluorophenyl)-5-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD02871617
• PubChem SID: 164289686
• PubChem CID: 674091

CALCULATED PROPERTIES

• Acid pKa: 17.662712
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.400425
• LogD (pH = 7.4): 3.4510157
• Log P: 3.451703
• Molar Refractivity: 55.6934 cm^3
• Polarizability: 21.310946 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 135 - 137°C
• Hydrophobicity(logP): 2.754

Product Information

• Purity: 95%