6-chloro-1,2-dihydroquinoxalin-2-one

• ChemBase ID: 66653
• Molecular Formular: C8H5ClN2O
• Molecular Mass: 180.5911
• Monoisotopic Mass: 180.00904047
• SMILES: [nH]1c(=O)cnc2cc(ccc12)Cl
• Canonical SMILES: Clc1ccc2c(c1)ncc(=O)[nH]2
• InChI: InChI=1S/C8H5ClN2O/c9-5-1-2-6-7(3-5)10-4-8(12)11-6/h1-4H,(H,11,12)
• InChIKey: SJAZZQLTKBYDHN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-1,2-dihydroquinoxalin-2-one
• IUPAC Traditional name: 6-chloro-1H-quinoxalin-2-one
• Synonyms: 6-Chloro-2(1H)-quinoxalinone

Database IDs

• CAS Number: 2427-71-6
• MDL Number: MFCD06200849
• PubChem SID: 162032390
• PubChem CID: 75507

CALCULATED PROPERTIES

• Acid pKa: 11.681737
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.8656106
• LogD (pH = 7.4): 1.8655959
• Log P: 1.8656176
• Molar Refractivity: 49.2697 cm^3
• Polarizability: 17.096338 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%