1-(2-hydroxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 30070
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: c1(=O)n(c2c([nH]1)cccc2)CCO
• Canonical SMILES: OCCn1c(=O)[nH]c2c1cccc2
• InChI: InChI=1S/C9H10N2O2/c12-6-5-11-8-4-2-1-3-7(8)10-9(11)13/h1-4,12H,5-6H2,(H,10,13)
• InChIKey: ZONXBNQBUCKCLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3H-1,3-benzodiazol-2-one
• Synonyms: 1-(2-Hydroxy-ethyl)-1,3-dihydro-benzoimidazol-2-one; 1,3-Dihydro-1-(2-hydroxyethyl)-2H-benzimidazol-2-one; 2-Hydroxyethylbenzimidazolidinone-2

Database IDs

• CAS Number: 63388-01-2
• MDL Number: MFCD02271217
• PubChem SID: 160993377
• PubChem CID: 4157423

CALCULATED PROPERTIES

• Acid pKa: 12.90484
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5003067
• LogD (pH = 7.4): 0.5003055
• Log P: 0.5003067
• Molar Refractivity: 49.403 cm^3
• Polarizability: 18.082567 Å^3
• Polar Surface Area: 52.57 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO; Ethanol; Ethyl Acetate; Methanol
• Apperance: Tan Solid
• Melting Point: 140-142°C

Safety Information

• Storage Condition: -20°C Freezer
• Storage Warning: IRRITANT
• TSCA Listed: false