2,3-dihydro(4,5,6,7-2H4)-1H-1,3-benzodiazol-2-one

• ChemBase ID: 170262
• Molecular Formular: C7H6N2O
• Molecular Mass: 134.13534
• Monoisotopic Mass: 134.04801282
• SMILES: c1ccc2c(c1)[nH]c(=O)[nH]2
• Canonical SMILES: O=c1[nH]c2c([nH]1)cccc2
• InChI: InChI=1S/C7H6N2O/c10-7-8-5-3-1-2-4-6(5)9-7/h1-4H,(H2,8,9,10)
• InChIKey: SILNNFMWIMZVEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,3-dihydro(4,5,6,7-^2H₄)-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1,3-dihydro(4,5,6,7-^2H₄)-1,3-benzodiazol-2-one
• Synonyms: 1,3-Dihydro-2H-benzimidazol-2-one-d4; 2-Benzimidazolinone-d4; 2,3-Dihydro-2-oxo-1H-benzimidazole-d4; 2-Benzimidazolol-d4; 2-Benzimidazolone-d4; N,N'-(1,2-Phenyleneurea)-d4; NSC 10383-d4; NSC 178108-d4; o-Phenyleneurea-d4; 2-Hydroxybenzimidazole-d4

Database IDs

• PubChem SID: 164226172
• PubChem CID: 71748899

CALCULATED PROPERTIES

• Acid pKa: 12.729362
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 1.1454093
• LogD (pH = 7.4): 1.1454074
• Log P: 1.1454093
• Molar Refractivity: 39.9948 cm^3
• Polarizability: 13.784347 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - H829002

A labelled metabolite of the neuroleptic Droperidol (D679500).

REFERENCES

• Chen, Y., et al.: Int. J. Pharm., 137, 149 (1996)
• Cronin, M., et al.: J. Pharm. Pharmacol., 50, 143 (1996)
• Luan, F., et al.: Pharm. Res., 22, 1454 (1996)