3-cyclopropyl-1,2-oxazole-5-carboxylic acid

• ChemBase ID: 309308
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cc(no1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1onc(c1)C1CC1
• InChI: InChI=1S/C7H7NO3/c9-7(10)6-3-5(8-11-6)4-1-2-4/h3-4H,1-2H2,(H,9,10)
• InChIKey: IMFLJHJZORXYNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclopropyl-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-cyclopropyl-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-cyclopropyl-5-isoxazolecarboxylic acid

Database IDs

• CAS Number: 870704-25-9
• MDL Number: MFCD07357429

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.6968187
• LogD (pH = 7.4): -2.6554976
• Log P: 0.82654166
• Molar Refractivity: 36.6244 cm^3
• Polarizability: 13.511743 Å^3
• Polar Surface Area: 63.33 Å^2