methyl 2,3-dihydro-1H-isoindole-4-carboxylate hydrochloride

• ChemBase ID: 64934
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: c1cc2c(c(c1)C(=O)OC)CNC2.Cl
• Canonical SMILES: COC(=O)c1cccc2c1CNC2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c1-13-10(12)8-4-2-3-7-5-11-6-9(7)8;/h2-4,11H,5-6H2,1H3;1H
• InChIKey: ZEOILCADGXBXQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dihydro-1H-isoindole-4-carboxylate hydrochloride
• IUPAC Traditional name: methyl 2,3-dihydro-1H-isoindole-4-carboxylate hydrochloride
• Synonyms: Methyl isoindoline-4-carboxylate hydrochloride

Database IDs

• CAS Number: 127168-90-5
• MDL Number: MFCD10700133
• PubChem SID: 162030673
• PubChem CID: 19828511

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.4098971
• LogD (pH = 7.4): 0.30058983
• Log P: 1.2862989
• Molar Refractivity: 49.8859 cm^3
• Polarizability: 19.217203 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%; 95+%