2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 149514
• 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-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 2-benzimidazolinone
• Synonyms: 2-Hydroxy-benzimidazol; 2(1H)-Benzimidazolone; 2-Hydroxybenzimidazole; 2(1H)-Benzimidazolone; 1,3-Dihydro-2H-benzimidazol-2-one; 2-Benzimidazolinone; 2,3-Dihydro-2-oxo-1H-benzimidazole; 2-Benzimidazolol; 2-Benzimidazolone; N,N'-(1,2-Phenyleneurea); NSC 10383; NSC 178108; o-Phenyleneurea; 2-Hydroxybenzimidazole; 2(1H)-苯并咪唑啉酮; 2-羟基苯并咪唑; 2(1H)-苯并咪唑啉酮

Database IDs

• CAS Number: 615-16-7
• EC Number: 210-412-4
• MDL Number: MFCD00127894
• Beilstein Number: 119866
• PubChem SID: 24878870; 162243679; 24895492
• PubChem CID: 11985

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: 13.765177 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Methanol
• Apperance: Brown Solid
• Melting Point: >300 °C(lit.); >300°C; ≥300 °C; 314-316°C

Safety Information

• Storage Condition: Refrigerator
• RTECS: DE1625000
• German water hazard class: 1
• TSCA Listed: 是
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... EPHX2(2053)mouse ... Ephx2(13850)

Product Information

• Purity: ≥99.0% (HPLC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C7H6N2O

DETAILS

Sigma Aldrich - H19859

Packaging
25, 100 g in poly bottle
5 g in glass bottle

Toronto Research Chemicals - H829000

A 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)