adamantane-2-carboxylic acid

• ChemBase ID: 113925
• Molecular Formular: C11H16O2
• Molecular Mass: 180.24354
• Monoisotopic Mass: 180.11502975
• SMILES: C12C(C3CC(C2)CC(C1)C3)C(=O)O
• Canonical SMILES: OC(=O)C1C2CC3CC1CC(C2)C3
• InChI: InChI=1S/C11H16O2/c12-11(13)10-8-2-6-1-7(4-8)5-9(10)3-6/h6-10H,1-5H2,(H,12,13)
• InChIKey: UNGMXQVELCJRIH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: adamantane-2-carboxylic acid
• IUPAC Traditional name: adamantane-2-carboxylic acid
• Synonyms: Adamantane-2-carboxylic acid

Database IDs

• CAS Number: 15897-81-1
• MDL Number: MFCD02738135
• PubChem SID: 162099326
• PubChem CID: 303802

CALCULATED PROPERTIES

• Acid pKa: 4.665462
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.217793
• LogD (pH = 7.4): -0.5599671
• Log P: 2.1107812
• Molar Refractivity: 48.4359 cm^3
• Polarizability: 19.32288 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 137 - 139°C
• Partition Coefficient: 2.042
• Hydrophobicity(logP): 2.465

Product Information

• Purity: 95%; 95+%; 97%