5-fluoro-4-methyl-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 245973
• Molecular Formular: C4H6ClFN2S
• Molecular Mass: 168.6202432
• Monoisotopic Mass: 167.9924251
• SMILES: s1c(nc(c1F)C)N.Cl
• Canonical SMILES: Nc1nc(c(s1)F)C.Cl
• InChI: InChI=1S/C4H5FN2S.ClH/c1-2-3(5)8-4(6)7-2;/h1H3,(H2,6,7);1H
• InChIKey: DGBSIDBGEVRJDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-4-methyl-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 5-fluoro-4-methyl-1,3-thiazol-2-amine hydrochloride
• Synonyms: 5-fluoro-4-methyl-1,3-thiazol-2-amine hydrochloride

Database IDs

• MDL Number: MFCD23144188
• PubChem SID: 164301883
• PubChem CID: 71757840

CALCULATED PROPERTIES

• Acid pKa: 16.56744
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9261905
• LogD (pH = 7.4): 0.9274151
• Log P: 0.92743075
• Molar Refractivity: 29.4079 cm^3
• Polarizability: 10.861129 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 74 - 76°C
• Hydrophobicity(logP): 0.911

Product Information

• Purity: 95%