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

• ChemBase ID: 263352
• Molecular Formular: C10H9ClF2N2S
• Molecular Mass: 262.7066664
• Monoisotopic Mass: 262.01430342
• SMILES: c1(ncc(s1)Cc1c(cc(cc1)F)F)N.Cl
• Canonical SMILES: Fc1ccc(c(c1)F)Cc1cnc(s1)N.Cl
• InChI: InChI=1S/C10H8F2N2S.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: MPIQVTCIQVUAGM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13196053
• PubChem SID: 164319262
• PubChem CID: 45792311

CALCULATED PROPERTIES

• Acid pKa: 17.372587
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.8149097
• LogD (pH = 7.4): 2.994021
• Log P: 2.997
• Molar Refractivity: 55.5482 cm^3
• Polarizability: 20.058983 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 212 - 214°C
• Hydrophobicity(logP): 2.582

Product Information

• Purity: 95%