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

• ChemBase ID: 116153
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: c1(nc(NC(=O)C2CC2)oc1)C(=O)O
• Canonical SMILES: O=C(C1CC1)Nc1occ(n1)C(=O)O
• InChI: InChI=1S/C8H8N2O4/c11-6(4-1-2-4)10-8-9-5(3-14-8)7(12)13/h3-4H,1-2H2,(H,12,13)(H,9,10,11)
• InChIKey: WMLYCNABUIOMQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropaneamido-1,3-oxazole-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropaneamido-1,3-oxazole-4-carboxylic acid
• Synonyms: 2-[(cyclopropylcarbonyl)amino]-1,3-oxazole-4-carboxylic acid

Database IDs

• PubChem SID: 162107024
• PubChem CID: 56766302

CALCULATED PROPERTIES

• Acid pKa: 3.913295
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.93257016
• LogD (pH = 7.4): -2.5474963
• Log P: 0.660327
• Molar Refractivity: 45.3871 cm^3
• Polarizability: 16.7309 Å^3
• Polar Surface Area: 92.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: -0.696

Product Information

• Purity: 95+%