3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazole-3-carboxylic acid

• ChemBase ID: 30575
• Molecular Formular: C7H9NO3
• Molecular Mass: 155.15126
• Monoisotopic Mass: 155.05824315
• SMILES: C1(=NOC2C1CCC2)C(=O)O
• Canonical SMILES: OC(=O)C1=NOC2C1CCC2
• InChI: InChI=1S/C7H9NO3/c9-7(10)6-4-2-1-3-5(4)11-8-6/h4-5H,1-3H2,(H,9,10)
• InChIKey: KQTVLXDCOVTAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazole-3-carboxylic acid
• IUPAC Traditional name: 3aH,4H,5H,6H,6aH-cyclopenta[d][1,2]oxazole-3-carboxylic acid
• Synonyms: 4,5,6,6a-Tetrahydro-3aH-cyclopenta[d]isoxazole-3-carboxylic acid

Database IDs

• CAS Number: 176909-91-4
• MDL Number: MFCD03789035
• PubChem SID: 160993882
• PubChem CID: 2760573

CALCULATED PROPERTIES

• Acid pKa: 3.5961175
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.48913077
• LogD (pH = 7.4): -1.9343914
• Log P: 1.410014
• Molar Refractivity: 36.1491 cm^3
• Polarizability: 14.213898 Å^3
• Polar Surface Area: 58.89 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false