methyl 3-oxo-2,3-dihydro-1H-isoindole-5-carboxylate

• ChemBase ID: 293030
• Molecular Formular: C10H9NO3
• Molecular Mass: 191.18336
• Monoisotopic Mass: 191.05824315
• SMILES: COC(=O)c1ccc2CNC(=O)c2c1
• Canonical SMILES: COC(=O)c1ccc2c(c1)C(=O)NC2
• InChI: InChI=1S/C10H9NO3/c1-14-10(13)6-2-3-7-5-11-9(12)8(7)4-6/h2-4H,5H2,1H3,(H,11,12)
• InChIKey: FOUXXPLZXKYJRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-oxo-2,3-dihydro-1H-isoindole-5-carboxylate
• IUPAC Traditional name: methyl 3-oxo-1,2-dihydroisoindole-5-carboxylate
• Synonyms: Methyl 3-oxoisoindoline-5-carboxylate; 3-OXO-2,3-DIHYDRO-1H-ISOINDOLE-5-CARBOXYLIC ACID METHYL ESTER

Database IDs

• CAS Number: 954239-52-2
• PubChem SID: 180678561
• PubChem CID: 53407796

CALCULATED PROPERTIES

• Acid pKa: 13.385209
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.80226636
• LogD (pH = 7.4): 0.802266
• Log P: 0.8022664
• Molar Refractivity: 50.613 cm^3
• Polarizability: 18.73094 Å^3
• Polar Surface Area: 55.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%