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

• ChemBase ID: 306666
• Molecular Formular: C12H15NO2
• Molecular Mass: 205.253
• Monoisotopic Mass: 205.11027873
• SMILES: N1(Cc2c(C1)cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCN1Cc2c(C1)cccc2
• InChI: InChI=1S/C12H15NO2/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)
• InChIKey: AMLWOTVLCZLNIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 799266-56-1
• MDL Number: MFCD05237215

CALCULATED PROPERTIES

• 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