3-methyl-4-phenyl-1,2-oxazol-5-amine

• ChemBase ID: 118769
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1(c(onc1C)N)c1ccccc1
• Canonical SMILES: Cc1noc(c1c1ccccc1)N
• InChI: InChI=1S/C10H10N2O/c1-7-9(10(11)13-12-7)8-5-3-2-4-6-8/h2-6H,11H2,1H3
• InChIKey: ZCTBUBMRXYVEHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-phenyl-1,2-oxazol-5-amine
• IUPAC Traditional name: 3-methyl-4-phenyl-1,2-oxazol-5-amine
• Synonyms: 3-methyl-4-phenylisoxazol-5-amine

Database IDs

• CAS Number: 4416-71-1
• MDL Number: MFCD03990494
• PubChem SID: 162099231
• PubChem CID: 1382046

CALCULATED PROPERTIES

• Acid pKa: 16.047045
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3762212
• LogD (pH = 7.4): 1.3767451
• Log P: 1.3767518
• Molar Refractivity: 51.1814 cm^3
• Polarizability: 20.172468 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.105

Product Information

• Purity: 95+%