2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid

• ChemBase ID: 113497
• Molecular Formular: C10H16O3
• Molecular Mass: 184.23224
• Monoisotopic Mass: 184.10994437
• SMILES: C12(C(C(C(C1)CC2)(C)C)O)C(=O)O
• Canonical SMILES: OC(=O)C12CCC(C1)C(C2O)(C)C
• InChI: InChI=1S/C10H16O3/c1-9(2)6-3-4-10(5-6,7(9)11)8(12)13/h6-7,11H,3-5H2,1-2H3,(H,12,13)
• InChIKey: DSOMZNUWRKIACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• IUPAC Traditional name: 2-hydroxy-3,3-dimethylbicyclo[2.2.1]heptane-1-carboxylic acid
• Synonyms: (1S,3R,4R)-3-Hydroxy-4,7,7-trimethyl-bicyclo[2.2.1]heptane-1-carboxylic acid methyl ester

Database IDs

• CAS Number: 469-73-8
• MDL Number: MFCD03731357
• PubChem SID: 162097935
• PubChem CID: 2770860

CALCULATED PROPERTIES

• Acid pKa: 4.481583
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.28022757
• LogD (pH = 7.4): -1.486756
• Log P: 1.337058
• Molar Refractivity: 46.8775 cm^3
• Polarizability: 18.859911 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.118

Product Information

• Purity: 95+%