[2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride

• ChemBase ID: 799322
• Molecular Formular: C10H10ClFN2S
• Molecular Mass: 244.7162032
• Monoisotopic Mass: 244.02372523
• SMILES: Cl.NCc1nc(sc1)c1ccc(cc1)F
• Canonical SMILES: NCc1csc(n1)c1ccc(cc1)F.Cl
• InChI: InChI=1S/C10H9FN2S.ClH/c11-8-3-1-7(2-4-8)10-13-9(5-12)6-14-10;/h1-4,6H,5,12H2;1H
• InChIKey: MDZMGXTUXXICQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride
• IUPAC Traditional name: [2-(4-fluorophenyl)-1,3-thiazol-4-yl]methanamine hydrochloride
• Synonyms: C-[2-(4-Fluoro-phenyl)-thiazol-4-yl]-methylamine hydrochloride

Database IDs

• CAS Number: 1187932-83-7

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.56734407
• LogD (pH = 7.4): 1.0949249
• Log P: 2.006751
• Molar Refractivity: 64.5356 cm^3
• Polarizability: 21.398129 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%