4-benzyl-5-methyl-1,3-thiazol-2-amine

• ChemBase ID: 260443
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(sc(c1Cc1ccccc1)C)N
• Canonical SMILES: Nc1sc(c(n1)Cc1ccccc1)C
• InChI: InChI=1S/C11H12N2S/c1-8-10(13-11(12)14-8)7-9-5-3-2-4-6-9/h2-6H,7H2,1H3,(H2,12,13)
• InChIKey: OXDAWEKPJGMVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-benzyl-5-methyl-1,3-thiazol-2-amine
• IUPAC Traditional name: 4-benzyl-5-methyl-1,3-thiazol-2-amine
• Synonyms: 4-benzyl-5-methyl-1,3-thiazol-2-amine

Database IDs

• MDL Number: MFCD12197206
• PubChem SID: 164316353
• PubChem CID: 45791585

CALCULATED PROPERTIES

• Acid pKa: 17.844727
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.9072204
• LogD (pH = 7.4): 3.09586
• Log P: 3.0989335
• Molar Refractivity: 59.8098 cm^3
• Polarizability: 22.342638 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 75 - 77°C
• Hydrophobicity(logP): 2.745

Product Information

• Purity: 95%