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

• ChemBase ID: 30854
• Molecular Formular: C11H12N2S
• Molecular Mass: 204.29138
• Monoisotopic Mass: 204.07211939
• SMILES: n1c(scc1C)c1ccc(cc1)CN
• Canonical SMILES: NCc1ccc(cc1)c1scc(n1)C
• InChI: InChI=1S/C11H12N2S/c1-8-7-14-11(13-8)10-4-2-9(6-12)3-5-10/h2-5,7H,6,12H2,1H3
• InChIKey: OQNURMQVBNZKLQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanamine
• IUPAC Traditional name: [4-(4-methyl-1,3-thiazol-2-yl)phenyl]methanamine
• Synonyms: 4-(4-Methyl-thiazol-2-yl)-benzylamine

Database IDs

• MDL Number: MFCD09904491
• PubChem SID: 160994161
• PubChem CID: 20983677

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0636331
• LogD (pH = 7.4): -0.047228392
• Log P: 1.9139475
• Molar Refractivity: 69.4329 cm^3
• Polarizability: 23.509895 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false