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

• ChemBase ID: 64975
• Molecular Formular: C10H11NO2
• Molecular Mass: 177.19984
• Monoisotopic Mass: 177.0789786
• SMILES: C(=O)(c1cc2c(cc1)CNC2)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)CNC2
• InChI: InChI=1S/C10H11NO2/c1-13-10(12)7-2-3-8-5-11-6-9(8)4-7/h2-4,11H,5-6H2,1H3
• InChIKey: RSBKALMWYNRSJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dihydro-1H-isoindole-5-carboxylate
• IUPAC Traditional name: methyl 2,3-dihydro-1H-isoindole-5-carboxylate
• Synonyms: Methyl isoindoline-5-carboxylate

Database IDs

• MDL Number: MFCD08234861
• PubChem SID: 162030714
• PubChem CID: 19828496

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.7754703
• LogD (pH = 7.4): -0.34357557
• Log P: 1.2862989
• Molar Refractivity: 49.8859 cm^3
• Polarizability: 19.216833 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%