sodium 1-(prop-2-en-1-yl)-1H-imidazole-2-carboxylate

• ChemBase ID: 258264
• Molecular Formular: C7H7N2NaO2
• Molecular Mass: 174.13245
• Monoisotopic Mass: 174.04052176
• SMILES: c1(n(ccn1)CC=C)C(=O)[O-].[Na+]
• Canonical SMILES: [O-]C(=O)c1nccn1CC=C.[Na+]
• InChI: InChI=1S/C7H8N2O2.Na/c1-2-4-9-5-3-8-6(9)7(10)11;/h2-3,5H,1,4H2,(H,10,11);/q;+1/p-1
• InChIKey: ITJLEYCDAOYKES-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-(prop-2-en-1-yl)-1H-imidazole-2-carboxylate
• IUPAC Traditional name: sodium 1-(prop-2-en-1-yl)imidazole-2-carboxylate
• Synonyms: sodium 1-(prop-2-en-1-yl)-1H-imidazole-2-carboxylate

Database IDs

• MDL Number: MFCD11839750
• PubChem SID: 164314174
• PubChem CID: 42961319

CALCULATED PROPERTIES

• Acid pKa: 1.9951928
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -1.2378137
• LogD (pH = 7.4): -2.549421
• Log P: -0.13111219
• Molar Refractivity: 50.6427 cm^3
• Polarizability: 14.706636 Å^3
• Polar Surface Area: 57.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 198 - 200°C
• Hydrophobicity(logP): -3.496

Product Information

• Purity: 95%