3-(2,3-dihydro-1H-isoindol-2-yl)propanoic acid hydrochloride

• ChemBase ID: 143923
• Molecular Formular: C11H14ClNO2
• Molecular Mass: 227.68736
• Monoisotopic Mass: 227.07130637
• SMILES: c1ccc2c(c1)CN(C2)CCC(=O)O.Cl
• Canonical SMILES: OC(=O)CCN1Cc2c(C1)cccc2.Cl
• InChI: InChI=1S/C11H13NO2.ClH/c13-11(14)5-6-12-7-9-3-1-2-4-10(9)8-12;/h1-4H,5-8H2,(H,13,14);1H
• InChIKey: XWACDLCRNLYUCN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-isoindol-2-yl)propanoic acid hydrochloride
• IUPAC Traditional name: 3-(1,3-dihydroisoindol-2-yl)propanoic acid hydrochloride
• Synonyms: 3-(1,3-Dihydro-2H-isoindol-2-yl)propanoic acid hydrochloride

Database IDs

• MDL Number: MFCD13186053
• PubChem SID: 162238140
• PubChem CID: 47000607

CALCULATED PROPERTIES

• Acid pKa: 3.611057
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.3400906
• LogD (pH = 7.4): -1.3669238
• Log P: -1.3378253
• Molar Refractivity: 53.9393 cm^3
• Polarizability: 20.834621 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C11H14ClNO2

DETAILS

Sigma Aldrich - CBR00758

Other Notes
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Legal Information
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