potassium 4-(1H-indol-3-yl)butanoate

• ChemBase ID: 102531
• Molecular Formular: C12H12KNO2
• Molecular Mass: 241.32748
• Monoisotopic Mass: 241.05051031
• SMILES: [K+].[O-]C(=O)CCCc1c[nH]c2c1cccc2
• Canonical SMILES: [O-]C(=O)CCCc1c[nH]c2c1cccc2.[K+]
• InChI: InChI=1S/C12H13NO2.K/c14-12(15)7-3-4-9-8-13-11-6-2-1-5-10(9)11;/h1-2,5-6,8,13H,3-4,7H2,(H,14,15);/q;+1/p-1
• InChIKey: KTWDHJYSJOSTSJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: potassium 4-(1H-indol-3-yl)butanoate
• IUPAC Traditional name: potassium ion indole-3 butyrate; potassium indolebutyrate
• Synonyms: 4-(3-Indolyl)butanoic acid potassium salt; INDOLE-3-BUTYRIC ACID POTASSIUM SALT; Potassium 4-(1H-indol-3-yl)butanoate

Database IDs

• CAS Number: 60096-23-3
• MDL Number: MFCD00058442
• PubChem SID: 162088473
• PubChem CID: 23664348

CALCULATED PROPERTIES

• Acid pKa: 4.861798
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8713305
• LogD (pH = 7.4): 0.10162935
• Log P: 2.5988934
• Molar Refractivity: 68.4912 cm^3
• Polarizability: 23.306158 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Condition: 2-8°C, Protect from light
• European Hazard Symbols: Harmful (Xn)
• Risk Statements: R:22
• Safety Statements: S:36/37/39-46

Product Information

• Purity: 95+%

DETAILS

MP Biomedicals - 02102043

Potassium Salt