[2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine

• ChemBase ID: 285386
• Molecular Formular: C11H12N2O
• Molecular Mass: 188.22578
• Monoisotopic Mass: 188.09496301
• SMILES: n1c(occ1CN)c1ccc(cc1)C
• Canonical SMILES: NCc1coc(n1)c1ccc(cc1)C
• InChI: InChI=1S/C11H12N2O/c1-8-2-4-9(5-3-8)11-13-10(6-12)7-14-11/h2-5,7H,6,12H2,1H3
• InChIKey: BUOOJNCQAYOJQQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine
• IUPAC Traditional name: [2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine
• Synonyms: [2-(4-methylphenyl)-1,3-oxazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD06796124
• PubChem SID: 180670917
• PubChem CID: 28287544

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.8070758
• LogD (pH = 7.4): 0.88023955
• Log P: 1.6605692
• Molar Refractivity: 64.8614 cm^3
• Polarizability: 21.722475 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.37

Product Information

• Purity: 95%