2-[3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid

• ChemBase ID: 241662
• Molecular Formular: C11H10N2O5
• Molecular Mass: 250.2075
• Monoisotopic Mass: 250.05897143
• SMILES: c1(=O)n(c2c(n1CC(=O)O)cccc2)CC(=O)O
• Canonical SMILES: OC(=O)Cn1c2ccccc2n(c1=O)CC(=O)O
• InChI: InChI=1S/C11H10N2O5/c14-9(15)5-12-7-3-1-2-4-8(7)13(11(12)18)6-10(16)17/h1-4H,5-6H2,(H,14,15)(H,16,17)
• InChIKey: JMTPLUIWGNLLNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(carboxymethyl)-2-oxo-1,3-benzodiazol-1-yl]acetic acid
• Synonyms: [3-(carboxymethyl)-2-oxo-2,3-dihydro-1H-benzimidazol-1-yl]acetic acid

Database IDs

• CAS Number: 1848-99-3
• MDL Number: MFCD00477924
• PubChem SID: 164297572
• PubChem CID: 228472

CALCULATED PROPERTIES

• Acid pKa: 3.1714375
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.750398
• LogD (pH = 7.4): -6.5255356
• Log P: 0.19137476
• Molar Refractivity: 58.3958 cm^3
• Polarizability: 22.349562 Å^3
• Polar Surface Area: 98.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.342

Product Information

• Purity: 95%