2-hydroxybicyclo[3.2.1]octane-6-carboxylic acid

• ChemBase ID: 101053
• Molecular Formular: C9H14O3
• Molecular Mass: 170.20566
• Monoisotopic Mass: 170.09429431
• SMILES: C1(CC2CC1CCC2O)C(=O)O
• Canonical SMILES: OC1CCC2CC1CC2C(=O)O
• InChI: InChI=1S/C9H14O3/c10-8-2-1-5-3-6(8)4-7(5)9(11)12/h5-8,10H,1-4H2,(H,11,12)
• InChIKey: FSQSHXLJRFYYMV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxybicyclo[3.2.1]octane-6-carboxylic acid
• IUPAC Traditional name: 2-hydroxybicyclo[3.2.1]octane-6-carboxylic acid
• Synonyms: 2-hydroxybicyclo[3.2.1]octane-6-carboxylic acid

Database IDs

• CAS Number: 257932-29-9
• MDL Number: MFCD00180256
• PubChem SID: 162087867
• PubChem CID: 2802922

CALCULATED PROPERTIES

• Acid pKa: 4.47937
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.36714098
• LogD (pH = 7.4): -2.1338854
• Log P: 0.691704
• Molar Refractivity: 42.7334 cm^3
• Polarizability: 17.031446 Å^3
• Polar Surface Area: 57.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%