2-hydroxy-3-(1H-indol-3-yl)butanoic acid

• ChemBase ID: 37482
• Molecular Formular: C12H13NO3
• Molecular Mass: 219.23652
• Monoisotopic Mass: 219.08954328
• SMILES: c1ccc2c(c1)c(c[nH]2)C(C(C(=O)O)O)C
• Canonical SMILES: OC(=O)C(C(c1c[nH]c2c1cccc2)C)O
• InChI: InChI=1S/C12H13NO3/c1-7(11(14)12(15)16)9-6-13-10-5-3-2-4-8(9)10/h2-7,11,13-14H,1H3,(H,15,16)
• InChIKey: NUFXPJOTSOMKFZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-hydroxy-3-(1H-indol-3-yl)butanoic acid
• IUPAC Traditional name: 2-hydroxy-3-(1H-indol-3-yl)butanoic acid
• Synonyms: 2-Hydroxy-3-(1H-indol-3-yl)butanoic acid

Database IDs

• MDL Number: MFCD08848222
• PubChem SID: 161000789
• PubChem CID: 12310809

CALCULATED PROPERTIES

• Acid pKa: 4.19731
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 0.32700017
• LogD (pH = 7.4): -1.3870534
• Log P: 1.6482316
• Molar Refractivity: 59.0169 cm^3
• Polarizability: 24.019337 Å^3
• Polar Surface Area: 73.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false