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

• ChemBase ID: 30814
• Molecular Formular: C10H13NO3
• Molecular Mass: 195.21512
• Monoisotopic Mass: 195.08954328
• SMILES: c1(cc(no1)C1CCCCC1)C(=O)O
• Canonical SMILES: OC(=O)c1onc(c1)C1CCCCC1
• InChI: InChI=1S/C10H13NO3/c12-10(13)9-6-8(11-14-9)7-4-2-1-3-5-7/h6-7H,1-5H2,(H,12,13)
• InChIKey: NWLZQPLTGHCFHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-cyclohexyl-1,2-oxazole-5-carboxylic acid
• IUPAC Traditional name: 3-cyclohexyl-1,2-oxazole-5-carboxylic acid
• Synonyms: 3-cyclohexylisoxazole-5-carboxylic acid; 3-Cyclohexyl-isoxazole-5-carboxylic acid

Database IDs

• CAS Number: 876716-46-0
• MDL Number: MFCD07643234
• PubChem SID: 160994121
• PubChem CID: 6484168

CALCULATED PROPERTIES

• Acid pKa: 2.9331758
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.36311102
• LogD (pH = 7.4): -1.3217914
• Log P: 2.1602476
• Molar Refractivity: 50.4274 cm^3
• Polarizability: 18.96362 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