sodium 1-(2-hydroxyethyl)-6-methyl-1H-1,3-benzodiazole-2-carboxylate

• ChemBase ID: 17798
• Molecular Formular: C11H11N2NaO3
• Molecular Mass: 242.20641
• Monoisotopic Mass: 242.0667365
• SMILES: c12n(c(nc1ccc(c2)C)C(=O)[O-])CCO.[Na+]
• Canonical SMILES: [O-]C(=O)c1nc2c(n1CCO)cc(cc2)C.[Na+]
• InChI: InChI=1S/C11H12N2O3.Na/c1-7-2-3-8-9(6-7)13(4-5-14)10(12-8)11(15)16;/h2-3,6,14H,4-5H2,1H3,(H,15,16);/q;+1/p-1
• InChIKey: DFMYOBUWTXDIIH-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 1-(2-hydroxyethyl)-6-methyl-1H-1,3-benzodiazole-2-carboxylate
• IUPAC Traditional name: sodium 1-(2-hydroxyethyl)-6-methyl-1,3-benzodiazole-2-carboxylate
• Synonyms: 1-(2-Hydroxy-ethyl)-6-methyl-1H-benzoimidazole-2-carboxylic acid sodium salt

Database IDs

• MDL Number: MFCD16613947
• PubChem SID: 160981105
• PubChem CID: 56829409

CALCULATED PROPERTIES

• Acid pKa: 1.6835244
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.1102401
• LogD (pH = 7.4): -2.1310856
• Log P: 0.6548515
• Molar Refractivity: 68.7692 cm^3
• Polarizability: 22.873451 Å^3
• Polar Surface Area: 78.18 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false