1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 14575
• Molecular Formular: C8H8N2O
• Molecular Mass: 148.16192
• Monoisotopic Mass: 148.06366289
• SMILES: c12c(NCC(=O)N1)cccc2
• Canonical SMILES: O=C1CNc2c(N1)cccc2
• InChI: InChI=1S/C8H8N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h1-4,9H,5H2,(H,10,11)
• InChIKey: HYTIPJFUWHYQON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 3,4-dihydro-1H-quinoxalin-2-one
• Synonyms: 3,4-Dihydro-1H-quinoxalin-2-one; 3,4-Dihydroquinoxalin-2(1H)-one

Database IDs

• CAS Number: 59564-59-9
• MDL Number: MFCD00204133
• PubChem SID: 160977882
• PubChem CID: 185949

CALCULATED PROPERTIES

• Acid pKa: 13.252791
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.38497898
• LogD (pH = 7.4): 0.38506168
• Log P: 0.38506332
• Molar Refractivity: 44.5557 cm^3
• Polarizability: 15.620108 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.43

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 96%; 98%