4-(2,3-dihydro-1H-isoindol-2-yl)butanoic acid hydrochloride

• ChemBase ID: 14825
• Molecular Formular: C12H16ClNO2
• Molecular Mass: 241.71394
• Monoisotopic Mass: 241.08695644
• SMILES: c12c(CN(C1)CCCC(=O)O)cccc2.Cl
• Canonical SMILES: OC(=O)CCCN1Cc2c(C1)cccc2.Cl
• InChI: InChI=1S/C12H15NO2.ClH/c14-12(15)6-3-7-13-8-10-4-1-2-5-11(10)9-13;/h1-2,4-5H,3,6-9H2,(H,14,15);1H
• InChIKey: HYNZDXUIQRYVKD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2,3-dihydro-1H-isoindol-2-yl)butanoic acid hydrochloride
• IUPAC Traditional name: 4-(1,3-dihydroisoindol-2-yl)butanoic acid hydrochloride
• Synonyms: 4-(1,3-Dihydro-isoindol-2-yl)-butyric acid hydrochloride; 4-(1,3-Dihydro-2H-isoindol-2-yl)butanoic acid hydrochloride

Database IDs

• MDL Number: MFCD06800577
• PubChem SID: 160978132
• PubChem CID: 45074898

CALCULATED PROPERTIES

• Acid pKa: 4.139337
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0615404
• LogD (pH = 7.4): -1.0732843
• Log P: -1.0518407
• Molar Refractivity: 58.6943 cm^3
• Polarizability: 22.67562 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Empirical Formula (Hill Notation): C12H16ClNO2

DETAILS

Sigma Aldrich - CBR00759

Other Notes
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Legal Information
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