2,3-dihydro-1H-isoindole-1-carboxylic acid

• ChemBase ID: 816325
• Molecular Formular: C9H9NO2
• Molecular Mass: 163.17326
• Monoisotopic Mass: 163.06332853
• SMILES: c1ccc2CNC(c2c1)C(=O)O
• Canonical SMILES: OC(=O)C1NCc2c1cccc2
• InChI: InChI=1S/C9H9NO2/c11-9(12)8-7-4-2-1-3-6(7)5-10-8/h1-4,8,10H,5H2,(H,11,12)
• InChIKey: OFKFBEJYOHXPIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro-1H-isoindole-1-carboxylic acid
• IUPAC Traditional name: 2,3-dihydro-1H-isoindole-1-carboxylic acid
• Synonyms: 2,3-DIHYDRO-1H-ISOINDOLE-1-CARBOXYLIC ACID

Database IDs

• CAS Number: 66938-02-1

CALCULATED PROPERTIES

• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true
• Acid pKa: 1.5971315
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4983947
• LogD (pH = 7.4): -1.501351
• Log P: -1.498447
• Molar Refractivity: 43.6905 cm^3
• Polarizability: 17.154175 Å^3

PROPERTIES

Product Information

• Purity: 98%