(2-phenyl-1,3-oxazol-4-yl)methanamine

• ChemBase ID: 283284
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: n1c(occ1CN)c1ccccc1
• Canonical SMILES: NCc1coc(n1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c11-6-9-7-13-10(12-9)8-4-2-1-3-5-8/h1-5,7H,6,11H2
• InChIKey: NGYFPQIRGGHIHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2-phenyl-1,3-oxazol-4-yl)methanamine
• IUPAC Traditional name: (2-phenyl-1,3-oxazol-4-yl)methanamine
• Synonyms: (2-phenyl-1,3-oxazol-4-yl)methanamine; (2-phenyloxazol-4-yl)methanamine; 1-(2-phenyl-1,3-oxazol-4-yl)methanamine

Database IDs

• CAS Number: 408352-90-9
• MDL Number: MFCD06738563
• PubChem SID: 180668815
• PubChem CID: 26249073

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3193161
• LogD (pH = 7.4): 0.3681673
• Log P: 1.1471478
• Molar Refractivity: 59.8202 cm^3
• Polarizability: 19.957602 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.871

Product Information

• Purity: 95%; 98%