4-oxoadamantane-1-carboxylic acid

• ChemBase ID: 58417
• Molecular Formular: C11H14O3
• Molecular Mass: 194.22706
• Monoisotopic Mass: 194.09429431
• SMILES: C1C2CC3(CC1C(=O)C(C2)C3)C(=O)O
• Canonical SMILES: O=C1C2CC3CC1CC(C2)(C3)C(=O)O
• InChI: InChI=1S/C11H14O3/c12-9-7-1-6-2-8(9)5-11(3-6,4-7)10(13)14/h6-8H,1-5H2,(H,13,14)
• InChIKey: VFNJWHFPIRNNRQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxoadamantane-1-carboxylic acid
• IUPAC Traditional name: 4-oxoadamantane-1-carboxylic acid
• Synonyms: 4-Oxoadamantane-1-carboxylic acid; 1-Carboxy-4-oxoadamantane; 2-AdaMantanone-5-carboxylic acid

Database IDs

• CAS Number: 56674-87-4
• MDL Number: MFCD01825769
• PubChem SID: 162063180
• PubChem CID: 2842515

CALCULATED PROPERTIES

• Acid pKa: 4.272901
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46254313
• LogD (pH = 7.4): -1.2700626
• Log P: 1.712493
• Molar Refractivity: 49.0815 cm^3
• Polarizability: 19.436554 Å^3
• Polar Surface Area: 54.37 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%