(5-methyl-4-phenyl-1,3-thiazol-2-yl)methanamine

• ChemBase ID: 262134
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: c1(nc(sc1C)CN)c1ccccc1
• Canonical SMILES: NCc1sc(c(n1)c1ccccc1)C
• InChI: InChI=1S/C11H12N2S/c1-8-11(13-10(7-12)14-8)9-5-3-2-4-6-9/h2-6H,7,12H2,1H3
• InChIKey: ADGXGFFYNHQZLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methyl-4-phenyl-1,3-thiazol-2-yl)methanamine
• IUPAC Traditional name: (5-methyl-4-phenyl-1,3-thiazol-2-yl)methanamine
• Synonyms: (5-methyl-4-phenyl-1,3-thiazol-2-yl)methanamine

Database IDs

• MDL Number: MFCD05221838
• PubChem SID: 164318044
• PubChem CID: 3506452

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.08185023
• LogD (pH = 7.4): 1.7736588
• Log P: 2.5099099
• Molar Refractivity: 58.8873 cm^3
• Polarizability: 24.211836 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.735

Product Information

• Purity: 95%