spiro[2.3]hexane-1-carboxylic acid

• ChemBase ID: 91416
• Molecular Formular: C7H10O2
• Molecular Mass: 126.1531
• Monoisotopic Mass: 126.06807956
• SMILES: OC(=O)C1CC21CCC2
• Canonical SMILES: OC(=O)C1CC21CCC2
• InChI: InChI=1S/C7H10O2/c8-6(9)5-4-7(5)2-1-3-7/h5H,1-4H2,(H,8,9)
• InChIKey: VVSCGNLRDCLHAN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: spiro[2.3]hexane-1-carboxylic acid
• IUPAC Traditional name: spiro[2.3]hexane-1-carboxylic acid
• Synonyms: Spiro[2.3]hexane-1-carboxylic acid

Database IDs

• CAS Number: 17202-56-1
• MDL Number: MFCD04038994
• PubChem SID: 162078115
• PubChem CID: 4642003

CALCULATED PROPERTIES

• Acid pKa: 4.532502
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11360093
• LogD (pH = 7.4): -1.658156
• Log P: 1.1243595
• Molar Refractivity: 31.8654 cm^3
• Polarizability: 12.707718 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.033

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%