4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)butanoic acid

• ChemBase ID: 40716
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCCC(=O)O
• Canonical SMILES: OC(=O)CCCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C11H12N2O3/c14-10(15)6-3-7-13-9-5-2-1-4-8(9)12-11(13)16/h1-2,4-5H,3,6-7H2,(H,12,16)(H,14,15)
• InChIKey: PTNUQSFEJXMNOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(2-oxo-2,3-dihydro-1H-1,3-benzodiazol-1-yl)butanoic acid
• IUPAC Traditional name: 4-(2-oxo-3H-1,3-benzodiazol-1-yl)butanoic acid
• Synonyms: 4-(2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)butanoic acid; 4-(2-Oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)-butanoic acid; 2,3-Dihydro-2-oxo-1H-benzimidazole-1-butanoic Acid; 2-Oxo-1-benzimidazolinebutyric Acid

Database IDs

• CAS Number: 3273-68-5
• MDL Number: MFCD06656423
• PubChem SID: 162045479
• PubChem CID: 13251784

CALCULATED PROPERTIES

• Acid pKa: 4.053775
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.26386076
• LogD (pH = 7.4): -1.9333538
• Log P: 1.194066
• Molar Refractivity: 58.6497 cm^3
• Polarizability: 21.69012 Å^3
• Polar Surface Area: 69.64 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Methanol
• Apperance: White Solid

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%