phenyl N-(5-methyl-1,2-oxazol-3-yl)carbamate

• ChemBase ID: 253130
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(NC(=O)Oc2ccccc2)noc(c1)C
• Canonical SMILES: O=C(Nc1noc(c1)C)Oc1ccccc1
• InChI: InChI=1S/C11H10N2O3/c1-8-7-10(13-16-8)12-11(14)15-9-5-3-2-4-6-9/h2-7H,1H3,(H,12,13,14)
• InChIKey: AOXNEYUOJSRBSQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: phenyl N-(5-methyl-1,2-oxazol-3-yl)carbamate
• IUPAC Traditional name: phenyl N-(5-methyl-1,2-oxazol-3-yl)carbamate
• Synonyms: phenyl 5-methylisoxazol-3-ylcarbamate

Database IDs

• MDL Number: MFCD01921687
• PubChem SID: 164309040
• PubChem CID: 4519264

CALCULATED PROPERTIES

• Acid pKa: 12.316279
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6467698
• LogD (pH = 7.4): 2.646765
• Log P: 2.64677
• Molar Refractivity: 59.2274 cm^3
• Polarizability: 21.427034 Å^3
• Polar Surface Area: 64.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.174

Product Information

• Purity: 95%