sodium 2-(1H-imidazol-4-yl)acetate

• ChemBase ID: 132810
• Molecular Formular: C5H5N2NaO2
• Molecular Mass: 148.09517
• Monoisotopic Mass: 148.02487169
• SMILES: c1c(nc[nH]1)CC(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)Cc1c[nH]cn1.[Na+]
• InChI: InChI=1S/C5H6N2O2.Na/c8-5(9)1-4-2-6-3-7-4;/h2-3H,1H2,(H,6,7)(H,8,9);/q;+1/p-1
• InChIKey: JDDRCOTZMQIPOQ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(1H-imidazol-4-yl)acetate
• IUPAC Traditional name: sodium imidazole-4-acetate
• Synonyms: I4AA; Imidazole-4-acetic acid sodium salt

Database IDs

• CAS Number: 56368-58-2
• MDL Number: MFCD00005204
• PubChem SID: 24896104; 162227087
• PubChem CID: 23692664

CALCULATED PROPERTIES

• Acid pKa: 3.5250373
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.425476
• LogD (pH = 7.4): -2.2428448
• Log P: -1.397158
• Molar Refractivity: 40.7855 cm^3
• Polarizability: 11.312838 Å^3
• Polar Surface Area: 68.81 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

DETAILS

Sigma Aldrich - I7013

Biochem/physiol Actions
Competitive antagonist at GABAC receptors.