1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid

• ChemBase ID: 31451
• Molecular Formular: C12H14N2O3
• Molecular Mass: 234.25116
• Monoisotopic Mass: 234.10044232
• SMILES: c1(=O)n(c2c(n1CC)ccc(c2)C(=O)O)CC
• Canonical SMILES: CCn1c(=O)n(c2c1cc(cc2)C(=O)O)CC
• InChI: InChI=1S/C12H14N2O3/c1-3-13-9-6-5-8(11(15)16)7-10(9)14(4-2)12(13)17/h5-7H,3-4H2,1-2H3,(H,15,16)
• InChIKey: AXWFSVGZVPJGKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-diethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazole-5-carboxylic acid
• IUPAC Traditional name: 1,3-diethyl-2-oxo-1,3-benzodiazole-5-carboxylic acid
• Synonyms: 1,3-Diethyl-2-oxo-2,3-dihydro-1H-benzoimidazole-5-carboxylic acid

Database IDs

• MDL Number: MFCD07402411
• PubChem SID: 160994758
• PubChem CID: 6499093

CALCULATED PROPERTIES

• Acid pKa: 3.9780388
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.076029465
• LogD (pH = 7.4): -1.5649236
• Log P: 1.606607
• Molar Refractivity: 62.98 cm^3
• Polarizability: 23.490719 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false