3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 307030
• Molecular Formular: C7H11NO3
• Molecular Mass: 157.16714
• Monoisotopic Mass: 157.07389322
• SMILES: N1=C(CC(O1)C(=O)O)C(C)C
• Canonical SMILES: CC(C1=NOC(C1)C(=O)O)C
• InChI: InChI=1S/C7H11NO3/c1-4(2)5-3-6(7(9)10)11-8-5/h4,6H,3H2,1-2H3,(H,9,10)
• InChIKey: QFVDNZTWHPTZGS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-isopropyl-4,5-dihydro-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-isopropyl-4,5-dihydroisoxazole-5-carboxylic acid

Database IDs

• CAS Number: 1177346-52-9
• MDL Number: MFCD09864284

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32314762
• LogD (pH = 7.4): -1.8884226
• Log P: 0.8347284
• Molar Refractivity: 37.6704 cm^3
• Polarizability: 14.9152 Å^3
• Polar Surface Area: 58.89 Å^2