3-(1H-indol-1-yl)propanoic acid

• ChemBase ID: 37478
• Molecular Formular: C11H11NO2
• Molecular Mass: 189.21054
• Monoisotopic Mass: 189.0789786
• SMILES: c1ccc2c(c1)ccn2CCC(=O)O
• Canonical SMILES: OC(=O)CCn1ccc2c1cccc2
• InChI: InChI=1S/C11H11NO2/c13-11(14)6-8-12-7-5-9-3-1-2-4-10(9)12/h1-5,7H,6,8H2,(H,13,14)
• InChIKey: OSWNOVFZARRSKM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-indol-1-yl)propanoic acid
• IUPAC Traditional name: 1H-indole-1-propanoic acid
• Synonyms: 3-(1H-Indol-1-yl)propanoic acid; 3-Indol-1-yl-propionic acid

Database IDs

• CAS Number: 6639-06-1
• MDL Number: MFCD00022896
• PubChem SID: 161000785
• PubChem CID: 81139

CALCULATED PROPERTIES

• Acid pKa: 4.799002
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2314821
• LogD (pH = 7.4): -0.5430004
• Log P: 2.01068
• Molar Refractivity: 52.8252 cm^3
• Polarizability: 21.569056 Å^3
• Polar Surface Area: 42.23 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 49 - 51°C
• Partition Coefficient: 2.258
• Hydrophobicity(logP): 2.207

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%