2-(3-ethyl-2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)acetic acid

• ChemBase ID: 252233
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(=O)n(c2c(n1CC)cccc2)CC(=O)O
• Canonical SMILES: CCn1c(=O)n(c2c1cccc2)CC(=O)O
• InChI: InChI=1S/C11H12N2O3/c1-2-12-8-5-3-4-6-9(8)13(11(12)16)7-10(14)15/h3-6H,2,7H2,1H3,(H,14,15)
• InChIKey: OPFLZKSANFLFBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08245280
• PubChem SID: 164308143
• PubChem CID: 9361767

CALCULATED PROPERTIES

• Acid pKa: 3.8023703
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.629707
• LogD (pH = 7.4): -2.191093
• Log P: 1.0701994
• Molar Refractivity: 57.0598 cm^3
• Polarizability: 21.688774 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229 - 231°C
• Hydrophobicity(logP): 1.93

Product Information

• Purity: 95%