1-(carboxylatomethyl)-3-(carboxymethyl)-1H-1,3-benzodiazol-3-ium

• ChemBase ID: 231102
• Molecular Formular: C11H10N2O4
• Molecular Mass: 234.2081
• Monoisotopic Mass: 234.06405681
• SMILES: [n+]1(cn(c2c1cccc2)CC(=O)[O-])CC(=O)O
• Canonical SMILES: [O-]C(=O)Cn1c[n+](c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C11H10N2O4/c14-10(15)5-12-7-13(6-11(16)17)9-4-2-1-3-8(9)12/h1-4,7H,5-6H2,(H-,14,15,16,17)
• InChIKey: OZJQCPQLYNUHIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(carboxylatomethyl)-3-(carboxymethyl)-1H-1,3-benzodiazol-3-ium
• IUPAC Traditional name: 3-(carboxylatomethyl)-1-(carboxymethyl)-1,3-benzodiazol-1-ium
• Synonyms: [1-(carboxymethyl)-3H-benzimidazol-1-ium-3-yl]acetate

Database IDs

• MDL Number: MFCD03964559
• PubChem SID: 164287012
• PubChem CID: 3308312

CALCULATED PROPERTIES

• Acid pKa: 1.900413
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -5.5649033
• LogD (pH = 7.4): -7.028779
• Log P: -3.4656308
• Molar Refractivity: 68.0642 cm^3
• Polarizability: 23.214504 Å^3
• Polar Surface Area: 86.24 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 304 - 306°C
• Hydrophobicity(logP): -5.302

Product Information

• Purity: 95%