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

• ChemBase ID: 236699
• Molecular Formular: C12H14Cl2N2S
• Molecular Mass: 289.22396
• Monoisotopic Mass: 288.02547482
• SMILES: c1(nc(cs1)CCl)Nc1cc(c(cc1)C)C.Cl
• Canonical SMILES: ClCc1csc(n1)Nc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C12H13ClN2S.ClH/c1-8-3-4-10(5-9(8)2)14-12-15-11(6-13)7-16-12;/h3-5,7H,6H2,1-2H3,(H,14,15);1H
• InChIKey: NBNBGCOVTBEZHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07288530
• PubChem SID: 164292609
• PubChem CID: 16245638

CALCULATED PROPERTIES

• Acid pKa: 13.737707
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.4510074
• LogD (pH = 7.4): 4.4517612
• Log P: 4.4517713
• Molar Refractivity: 68.653 cm^3
• Polarizability: 26.023544 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 4.522

Product Information

• Purity: 95%
• Salt Data: HCl