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

• ChemBase ID: 295835
• Molecular Formular: C8H8N2O2
• Molecular Mass: 164.16132
• Monoisotopic Mass: 164.05857751
• SMILES: COc1ccc2c(c1)[nH]c(=O)[nH]2
• Canonical SMILES: COc1ccc2c(c1)[nH]c(=O)[nH]2
• InChI: InChI=1S/C8H8N2O2/c1-12-5-2-3-6-7(4-5)10-8(11)9-6/h2-4H,1H3,(H2,9,10,11)
• InChIKey: AUPLVAKFTYFHTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-2,3-dihydro-1H-1,3-benzodiazol-2-one
• IUPAC Traditional name: 5-methoxy-1,3-dihydro-1,3-benzodiazol-2-one
• Synonyms: 1,3-Dihydro-5-methoxy-2H-benzimidazole-2-one; 2-Hydroxy-5-methoxybenzimidazole; 5-Methoxy-2-benzimidazolinone; 5-METHOXY-2-BENZIMIDAZOLINONE; 5-甲氧基-2-苯并咪唑啉酮

Database IDs

• CAS Number: 2080-75-3
• MDL Number: MFCD00051946
• Beilstein Number: 141043
• PubChem SID: 180681366
• PubChem CID: 591101

CALCULATED PROPERTIES

• Acid pKa: 12.705514
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.9877381
• LogD (pH = 7.4): 0.98773605
• Log P: 0.9877381
• Molar Refractivity: 46.458 cm^3
• Polarizability: 16.305168 Å^3
• Polar Surface Area: 50.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 255°C dec.

Safety Information

• TSCA Listed: 否

Product Information

• Purity: 98%