4-[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]butanoic acid

• ChemBase ID: 40715
• Molecular Formular: C14H16N2O3
• Molecular Mass: 260.28844
• Monoisotopic Mass: 260.11609238
• SMILES: c1(=O)n(c2c(n1CCCC(=O)O)cccc2)C(=C)C
• Canonical SMILES: OC(=O)CCCn1c(=O)n(c2c1cccc2)C(=C)C
• InChI: InChI=1S/C14H16N2O3/c1-10(2)16-12-7-4-3-6-11(12)15(14(16)19)9-5-8-13(17)18/h3-4,6-7H,1,5,8-9H2,2H3,(H,17,18)
• InChIKey: KHMLJSRRGUTSPA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[2-oxo-3-(prop-1-en-2-yl)-2,3-dihydro-1H-1,3-benzodiazol-1-yl]butanoic acid
• IUPAC Traditional name: 4-[2-oxo-3-(prop-1-en-2-yl)-1,3-benzodiazol-1-yl]butanoic acid
• Synonyms: 2,3-Dihydro-3-(1-methylethenyl)-2-oxo-1H-benzimidazole-1-butanoic Acid; 3-Isopropenyl-2-oxo-1-benzimidazolinebutyric Acid; 4-(3-Isopropenyl-2-oxo-2,3-dihydro-1H-1,3-benzimidazol-1-yl)butanoic acid

Database IDs

• CAS Number: 52099-78-2
• MDL Number: MFCD08056613
• PubChem SID: 162045478
• PubChem CID: 13509295

CALCULATED PROPERTIES

• Acid pKa: 4.2294054
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52518284
• LogD (pH = 7.4): -1.1971554
• Log P: 1.8160791
• Molar Refractivity: 71.2769 cm^3
• Polarizability: 26.93669 Å^3
• Polar Surface Area: 60.85 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Acetone; Chloroform; Methanol
• Apperance: White SOlid
• Melting Point: 109 - 111 °C; 109-111°C

Safety Information

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

Product Information

• Purity: >95%