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

• ChemBase ID: 260365
• Molecular Formular: C12H15ClN2S
• Molecular Mass: 254.7789
• Monoisotopic Mass: 254.06444717
• SMILES: n1c(sc(c1C)Cc1cc(ccc1)C)N.Cl
• Canonical SMILES: Cc1cccc(c1)Cc1sc(nc1C)N.Cl
• InChI: InChI=1S/C12H14N2S.ClH/c1-8-4-3-5-10(6-8)7-11-9(2)14-12(13)15-11;/h3-6H,7H2,1-2H3,(H2,13,14);1H
• InChIKey: QBISKNSROGDABT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD12197363
• PubChem SID: 164316275
• PubChem CID: 45791558

CALCULATED PROPERTIES

• Acid pKa: 17.542574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.1966746
• LogD (pH = 7.4): 3.3539324
• Log P: 3.3563876
• Molar Refractivity: 64.7481 cm^3
• Polarizability: 24.107265 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%