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

• ChemBase ID: 259912
• Molecular Formular: C10H9Cl2FN2S
• Molecular Mass: 279.1612632
• Monoisotopic Mass: 277.98475288
• SMILES: c1(ncc(s1)Cc1c(cc(cc1)Cl)F)N.Cl
• Canonical SMILES: Clc1ccc(c(c1)F)Cc1cnc(s1)N.Cl
• InChI: InChI=1S/C10H8ClFN2S.ClH/c11-7-2-1-6(9(12)4-7)3-8-5-14-10(13)15-8;/h1-2,4-5H,3H2,(H2,13,14);1H
• InChIKey: QHCUAUAMPXBMKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197068
• PubChem SID: 164315822
• PubChem CID: 42933697

CALCULATED PROPERTIES

• Acid pKa: 17.370497
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.2766554
• LogD (pH = 7.4): 3.455372
• Log P: 3.4583428
• Molar Refractivity: 60.1366 cm^3
• Polarizability: 22.221008 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 214 - 216°C
• Hydrophobicity(logP): 3.152

Product Information

• Purity: 95%