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

• ChemBase ID: 271461
• Molecular Formular: C10H12ClNO2
• Molecular Mass: 213.66078
• Monoisotopic Mass: 213.05565631
• SMILES: C(=O)(c1cc2c(cc1)CNC2)OC.Cl
• Canonical SMILES: COC(=O)c1ccc2c(c1)CNC2.Cl
• InChI: InChI=1S/C10H11NO2.ClH/c1-13-10(12)7-2-3-8-5-11-6-9(8)4-7;/h2-4,11H,5-6H2,1H3;1H
• InChIKey: UCJNRYHJEDJKAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 127168-93-8
• MDL Number: MFCD10699381
• PubChem SID: 164327371
• PubChem CID: 19828495

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

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 1.005

Product Information

• Purity: 95%; 95+%