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

• ChemBase ID: 285343
• Molecular Formular: C9H11NO3
• Molecular Mass: 181.18854
• Monoisotopic Mass: 181.07389322
• SMILES: c1(cc(no1)C1CCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1onc(c1)C1CCCC1
• InChI: InChI=1S/C9H11NO3/c11-9(12)8-5-7(10-13-8)6-3-1-2-4-6/h5-6H,1-4H2,(H,11,12)
• InChIKey: BARRKOGFPADROJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07701408
• PubChem SID: 180670874
• PubChem CID: 56828658

CALCULATED PROPERTIES

• Acid pKa: 2.9331758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.80768025
• LogD (pH = 7.4): -1.7663602
• Log P: 1.7156789
• Molar Refractivity: 45.8264 cm^3
• Polarizability: 17.141369 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.178

Product Information

• Purity: 95%