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

• ChemBase ID: 16991
• Molecular Formular: C11H13NO2
• Molecular Mass: 191.22642
• Monoisotopic Mass: 191.09462866
• SMILES: c12N(CCc1cccc2)CCC(=O)O
• Canonical SMILES: OC(=O)CCN1CCc2c1cccc2
• InChI: InChI=1S/C11H13NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-4H,5-8H2,(H,13,14)
• InChIKey: QDQAXSGZAIUCQW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 3-(2,3-dihydroindol-1-yl)propanoic acid
• Synonyms: 3-(2,3-Dihydro-indol-1-yl)-propionic acid; 3-(2,3-Dihydro-1H-indol-1-yl)propionic acid

Database IDs

• MDL Number: MFCD00220603
• PubChem SID: 160980298
• PubChem CID: 647211

CALCULATED PROPERTIES

• Polarizability: 20.382166 Å^3
• Polar Surface Area: 40.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 5.00018
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9659453
• LogD (pH = 7.4): -0.76236683
• Log P: 1.4536632
• Molar Refractivity: 54.5802 cm^3

PROPERTIES

Physical Property

• Melting Point: 75-77°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false