5-(2,3-dihydro-1H-isoindol-2-yl)pentanoic acid

• ChemBase ID: 11061
• Molecular Formular: C13H17NO2
• Molecular Mass: 219.27958
• Monoisotopic Mass: 219.12592879
• SMILES: N1(Cc2c(C1)cccc2)CCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C13H17NO2/c15-13(16)7-3-4-8-14-9-11-5-1-2-6-12(11)10-14/h1-2,5-6H,3-4,7-10H2,(H,15,16)
• InChIKey: MAIUSPSELRFJHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(2,3-dihydro-1H-isoindol-2-yl)pentanoic acid
• IUPAC Traditional name: 5-(1,3-dihydroisoindol-2-yl)pentanoic acid
• Synonyms: 5-(1,3-Dihydroisoindol-2-yl)pentanoic acid

Database IDs

• CAS Number: 312606-96-5
• MDL Number: MFCD01245224
• PubChem SID: 160974368
• PubChem CID: 2063858

CALCULATED PROPERTIES

• Acid pKa: 4.1286993
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.61162186
• LogD (pH = 7.4): -0.64008015
• Log P: -0.6026462
• Molar Refractivity: 63.2953 cm^3
• Polarizability: 24.517435 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false