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

• ChemBase ID: 144050
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: Cc1c(noc1N)c1ccccc1
• Canonical SMILES: Nc1onc(c1C)c1ccccc1
• InChI: InChI=1S/C10H10N2O/c1-7-9(12-13-10(7)11)8-5-3-2-4-6-8/h2-6H,11H2,1H3
• InChIKey: MASUVUIWOXJJKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4320-84-7
• MDL Number: MFCD06255252
• PubChem SID: 162238267
• PubChem CID: 570558

CALCULATED PROPERTIES

• Acid pKa: 17.045397
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 2.1445334
• LogD (pH = 7.4): 2.144652
• Log P: 2.1446533
• Molar Refractivity: 51.2591 cm^3
• Polarizability: 20.173893 Å^3
• Polar Surface Area: 52.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C10H10N2O

DETAILS

Sigma Aldrich - CBR00118

Other Notes
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