octahydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 277878
• Molecular Formular: C9H15NO2
• Molecular Mass: 169.2209
• Monoisotopic Mass: 169.11027873
• SMILES: C1(C(=O)O)C2C(CNC2)CCC1
• Canonical SMILES: OC(=O)C1CCCC2C1CNC2
• InChI: InChI=1S/C9H15NO2/c11-9(12)7-3-1-2-6-4-10-5-8(6)7/h6-8,10H,1-5H2,(H,11,12)
• InChIKey: GZFWSYRJRFBXPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: octahydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: octahydro-1H-isoindole-4-carboxylic acid
• Synonyms: octahydro-1H-isoindole-4-carboxylic acid

Database IDs

• MDL Number: MFCD19686560
• PubChem SID: 164333788
• PubChem CID: 54594784

CALCULATED PROPERTIES

• Acid pKa: 4.3725533
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9062364
• LogD (pH = 7.4): -1.8808229
• Log P: -1.8806411
• Molar Refractivity: 44.8173 cm^3
• Polarizability: 17.901073 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.553

Product Information

• Purity: 95%