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

• ChemBase ID: 272089
• Molecular Formular: C13H16N2S
• Molecular Mass: 232.34454
• Monoisotopic Mass: 232.10341952
• SMILES: s1c(c(nc1c1ccc(cc1)C)C)C(N)C
• Canonical SMILES: Cc1ccc(cc1)c1nc(c(s1)C(N)C)C
• InChI: InChI=1S/C13H16N2S/c1-8-4-6-11(7-5-8)13-15-10(3)12(16-13)9(2)14/h4-7,9H,14H2,1-3H3
• InChIKey: QKBJYNKBULHDDV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09882220
• PubChem SID: 164327999
• PubChem CID: 24252980

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12110197
• LogD (pH = 7.4): 1.5428833
• Log P: 2.9763832
• Molar Refractivity: 78.677 cm^3
• Polarizability: 27.124836 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 57 - 59°C
• Hydrophobicity(logP): 2.793

Product Information

• Purity: 95%