5-cyclopropyl-1,3-oxazole-4-carboxylic acid

• ChemBase ID: 307440
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(c(C2CC2)ocn1)C(=O)O
• Canonical SMILES: OC(=O)c1ncoc1C1CC1
• InChI: InChI=1S/C7H7NO3/c9-7(10)5-6(4-1-2-4)11-3-8-5/h3-4H,1-2H2,(H,9,10)
• InChIKey: QZUPPAXAHFHZCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-1,3-oxazole-4-carboxylic acid

Database IDs

• CAS Number: 917828-31-0
• MDL Number: MFCD09864342

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.97570896
• LogD (pH = 7.4): -2.6051805
• Log P: 0.5819011
• Molar Refractivity: 35.9947 cm^3
• Polarizability: 13.510632 Å^3
• Polar Surface Area: 63.33 Å^2