2-benzyl-2,3-dihydro-1H-isoindole-4-carboxylic acid

• ChemBase ID: 64677
• Molecular Formular: C16H15NO2
• Molecular Mass: 253.2958
• Monoisotopic Mass: 253.11027873
• SMILES: c12c(C(=O)O)cccc1CN(C2)Cc1ccccc1
• Canonical SMILES: OC(=O)c1cccc2c1CN(C2)Cc1ccccc1
• InChI: InChI=1S/C16H15NO2/c18-16(19)14-8-4-7-13-10-17(11-15(13)14)9-12-5-2-1-3-6-12/h1-8H,9-11H2,(H,18,19)
• InChIKey: FCHOYDWTQYAPDZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-benzyl-2,3-dihydro-1H-isoindole-4-carboxylic acid
• IUPAC Traditional name: 2-benzyl-1,3-dihydroisoindole-4-carboxylic acid
• Synonyms: 2-Benzylisoindoline-4-carboxylic acid

Database IDs

• CAS Number: 127169-17-9
• MDL Number: MFCD09835508
• PubChem SID: 162030416
• PubChem CID: 22136825

CALCULATED PROPERTIES

• Acid pKa: 3.0642614
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.32973176
• LogD (pH = 7.4): 0.2395779
• Log P: 0.32780614
• Molar Refractivity: 75.0241 cm^3
• Polarizability: 28.561508 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%