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

• ChemBase ID: 60291
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: c1ccc2c(c1)n(c(=O)[nH]2)CC
• Canonical SMILES: CCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C9H10N2O/c1-2-11-8-6-4-3-5-7(8)10-9(11)12/h3-6H,2H2,1H3,(H,10,12)
• InChIKey: CXUCKELNYMZTRT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-ethyl-2-benzimidazolinone
• Synonyms: 1-Ethyl-1,3-dihydro-2H-benzimidazol-2-one; 1-Ethylbenzimidazolinone; 1-EBIO; 1-Ethyl-1,3-dihydro-2H-benzimidazol-2-one

Database IDs

• CAS Number: 10045-45-1
• EC Number: 233-148-1
• MDL Number: MFCD00005715
• PubChem SID: 162026032
• PubChem CID: 82320

CALCULATED PROPERTIES

• Acid pKa: 12.916499
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5472167
• LogD (pH = 7.4): 1.5472155
• Log P: 1.5472167
• Molar Refractivity: 47.8593 cm^3
• Polarizability: 17.440477 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: ≥20 mg/mL
• Apperance: powder
• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.143

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-36
• Safety Statements: 26
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H319
• GHS Precautionary statements: P305 + P351 + P338
• Storage Temperature: room temp

Product Information

• Purity: ≥98% (HPLC); 95%
• Empirical Formula (Hill Notation): C9H10N2O

DETAILS

Sigma Aldrich - SML0034

Biochem/physiol Actions
1-EBIO is an activator of epithelial Ca2+-activated K+ channel also known as the intermediate-conductance Ca(2+)-activated K(+) channel (IK-1) or KCa3.1.