4-(chloromethyl)-N-(4-methylphenyl)-1,3-thiazol-2-amine hydrochloride

• ChemBase ID: 229402
• Molecular Formular: C11H12Cl2N2S
• Molecular Mass: 275.19738
• Monoisotopic Mass: 274.00982475
• SMILES: c1(nc(cs1)CCl)Nc1ccc(cc1)C.Cl
• Canonical SMILES: ClCc1csc(n1)Nc1ccc(cc1)C.Cl
• InChI: InChI=1S/C11H11ClN2S.ClH/c1-8-2-4-9(5-3-8)13-11-14-10(6-12)7-15-11;/h2-5,7H,6H2,1H3,(H,13,14);1H
• InChIKey: JSHQPMPGROKHOC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(chloromethyl)-N-(4-methylphenyl)-1,3-thiazol-2-amine hydrochloride
• IUPAC Traditional name: 4-(chloromethyl)-N-(4-methylphenyl)-1,3-thiazol-2-amine hydrochloride
• Synonyms: 4-(chloromethyl)-N-(4-methylphenyl)-1,3-thiazol-2-amine hydrochloride

Database IDs

• CAS Number: 33188-18-0
• MDL Number: MFCD08447179
• PubChem SID: 164285312
• PubChem CID: 20847879

CALCULATED PROPERTIES

• Acid pKa: 13.664933
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.9375856
• LogD (pH = 7.4): 3.93834
• Log P: 3.9383497
• Molar Refractivity: 63.6118 cm^3
• Polarizability: 24.263117 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 205 - 207°C
• Hydrophobicity(logP): 4.073

Product Information

• Purity: 95%
• Salt Data: HCl