[4-(4-chlorophenyl)-5-methyl-1,3-thiazol-2-yl]methanamine hydrochloride

• ChemBase ID: 262681
• Molecular Formular: C11H12Cl2N2S
• Molecular Mass: 275.19738
• Monoisotopic Mass: 274.00982475
• SMILES: c1(nc(sc1C)CN)c1ccc(cc1)Cl.Cl
• Canonical SMILES: NCc1sc(c(n1)c1ccc(cc1)Cl)C.Cl
• InChI: InChI=1S/C11H11ClN2S.ClH/c1-7-11(14-10(6-13)15-7)8-2-4-9(12)5-3-8;/h2-5H,6,13H2,1H3;1H
• InChIKey: DWOVSNIQLRJCIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD13195865
• PubChem SID: 164318591
• PubChem CID: 45792134

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.6862097
• LogD (pH = 7.4): 2.3780448
• Log P: 3.1139545
• Molar Refractivity: 63.6921 cm^3
• Polarizability: 26.038853 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): 2.455

Product Information

• Purity: 95%