sodium 2-(1H-indol-3-yl)acetate

• ChemBase ID: 133590
• Molecular Formular: C10H8NNaO2
• Molecular Mass: 197.16579
• Monoisotopic Mass: 197.04527278
• SMILES: c1ccc2c(c1)c(c[nH]2)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1c[nH]c2c1cccc2.[Na+]
• InChI: InChI=1S/C10H9NO2.Na/c12-10(13)5-7-6-11-9-4-2-1-3-8(7)9;/h1-4,6,11H,5H2,(H,12,13);/q;+1/p-1
• InChIKey: YGSPWCVTJRFZEL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(1H-indol-3-yl)acetate
• IUPAC Traditional name: sodium β-indoleacetate
• Synonyms: IAA; Indole-3-acetic acid sodium salt; 杂茁长素

Database IDs

• CAS Number: 6505-45-9
• MDL Number: MFCD09039281
• PubChem SID: 24895985; 162227867
• PubChem CID: 23677501

CALCULATED PROPERTIES

• Acid pKa: 4.6618505
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.81362313
• LogD (pH = 7.4): -0.96409625
• Log P: 1.7097561
• Molar Refractivity: 59.2892 cm^3
• Polarizability: 19.615776 Å^3
• Polar Surface Area: 55.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98%
• Suitability: plant cell culture tested