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

• ChemBase ID: 33540
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(nc(oc1)C1CC1)C(=O)O
• Canonical SMILES: OC(=O)c1coc(n1)C1CC1
• InChI: InChI=1S/C7H7NO3/c9-7(10)5-3-11-6(8-5)4-1-2-4/h3-4H,1-2H2,(H,9,10)
• InChIKey: BDAWHHUYCSZZAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-Cyclopropyl-1,3-oxazole-4-carboxylic acid

Database IDs

• CAS Number: 1060816-04-7
• MDL Number: MFCD12026856
• PubChem SID: 160996847
• PubChem CID: 25219273

CALCULATED PROPERTIES

• Acid pKa: 3.9335978
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.7119016
• LogD (pH = 7.4): -2.3344805
• Log P: 0.86143136
• Molar Refractivity: 35.4915 cm^3
• Polarizability: 13.509729 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%