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

• ChemBase ID: 117935
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(cc(no1)CN)c1ccccc1
• Canonical SMILES: NCc1noc(c1)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c11-7-9-6-10(13-12-9)8-4-2-1-3-5-8/h1-6H,7,11H2
• InChIKey: GWDSZTSDAULPDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-phenyl-1,2-oxazol-3-yl)methanamine
• IUPAC Traditional name: (5-phenyl-1,2-oxazol-3-yl)methanamine
• Synonyms: C-(5-Phenyl-isoxazol-3-yl)-methylamine hydrochloride; (5-phenyl-1,2-oxazol-3-yl)methanamine; C-(5-Phenyl-isoxazol-3-yl)-methylamine; 1-(5-phenyl-1,2-oxazol-3-yl)methanamine

Database IDs

• CAS Number: 154016-47-4
• MDL Number: MFCD06738927; MFCD08062591
• PubChem SID: 162090826
• PubChem CID: 5200315

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.3517314
• LogD (pH = 7.4): 0.33609736
• Log P: 1.1122581
• Molar Refractivity: 50.4649 cm^3
• Polarizability: 20.66102 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.591
• Hydrophobicity(logP): 1.171

Product Information

• Purity: 95%; 95+%; 96%; 98%
• Salt Data: HCl