5-[(3-chloro-4-fluorophenyl)methyl]-1,3-thiazol-2-amine

• ChemBase ID: 254063
• Molecular Formular: C10H8ClFN2S
• Molecular Mass: 242.7003232
• Monoisotopic Mass: 242.00807517
• SMILES: c1(ncc(s1)Cc1cc(c(cc1)F)Cl)N
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1)Cl)F
• InChI: InChI=1S/C10H8ClFN2S/c11-8-4-6(1-2-9(8)12)3-7-5-14-10(13)15-7/h1-2,4-5H,3H2,(H2,13,14)
• InChIKey: XCLVAYKNTWGKSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06496550
• PubChem SID: 164309973
• PubChem CID: 4739224

CALCULATED PROPERTIES

• Acid pKa: 17.43503
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2630274
• LogD (pH = 7.4): 3.455081
• Log P: 3.4583428
• Molar Refractivity: 60.1366 cm^3
• Polarizability: 22.243856 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%