5,6-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one

• ChemBase ID: 295360
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: Cc1cc2c(cc1C)[nH]c(=O)[nH]2
• Canonical SMILES: Cc1cc2[nH]c(=O)[nH]c2cc1C
• InChI: InChI=1S/C9H10N2O/c1-5-3-7-8(4-6(5)2)11-9(12)10-7/h3-4H,1-2H3,(H2,10,11,12)
• InChIKey: ORWJLFLEIZBRBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5,6-dimethyl-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 5,6-Dimethyl-2-hydroxybenzimidazole; 5,6-Dimethyl-2-benzimidazolinone; 5,6-二甲基-2-苯并咪唑啉酮

Database IDs

• CAS Number: 2033-30-9
• EC Number: 217-993-3
• MDL Number: MFCD00051725
• Beilstein Number: 139589
• PubChem SID: 180680891
• PubChem CID: 74853

CALCULATED PROPERTIES

• Acid pKa: 12.887557
• H Acceptors: 1
• H Donor: 2
• LogD (pH = 5.5): 2.1722522
• LogD (pH = 7.4): 2.1722507
• Log P: 2.1722522
• Molar Refractivity: 50.0772 cm^3
• Polarizability: 17.287992 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >300°C

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%