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

• ChemBase ID: 258664
• Molecular Formular: C12H15ClN2S
• Molecular Mass: 254.7789
• Monoisotopic Mass: 254.06444717
• SMILES: c1(ncc(s1)Cc1cc(c(cc1)C)C)N.Cl
• Canonical SMILES: Nc1ncc(s1)Cc1ccc(c(c1)C)C.Cl
• InChI: InChI=1S/C12H14N2S.ClH/c1-8-3-4-10(5-9(8)2)6-11-7-14-12(13)15-11;/h3-5,7H,6H2,1-2H3,(H2,13,14);1H
• InChIKey: RCBIOJDQJKACMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11795703
• PubChem SID: 164314574
• PubChem CID: 42933694

CALCULATED PROPERTIES

• Acid pKa: 17.4385
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.542406
• LogD (pH = 7.4): 3.7351615
• Log P: 3.7384388
• Molar Refractivity: 65.1978 cm^3
• Polarizability: 24.113655 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 258 - 260°C
• Hydrophobicity(logP): 3.244

Product Information

• Purity: 95%