decahydroquinoxalin-2-one

• ChemBase ID: 274079
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1C(=O)CNC2C1CCCC2
• Canonical SMILES: O=C1CNC2C(N1)CCCC2
• InChI: InChI=1S/C8H14N2O/c11-8-5-9-6-3-1-2-4-7(6)10-8/h6-7,9H,1-5H2,(H,10,11)
• InChIKey: JPYREMMLJKWDCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: decahydroquinoxalin-2-one
• IUPAC Traditional name: octahydro-1H-quinoxalin-2-one
• Synonyms: decahydroquinoxalin-2-one

Database IDs

• MDL Number: MFCD12190058
• PubChem SID: 164329989
• PubChem CID: 13925159

CALCULATED PROPERTIES

• Acid pKa: 14.425761
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -1.9373082
• LogD (pH = 7.4): -0.3539286
• Log P: -0.055217717
• Molar Refractivity: 41.6113 cm^3
• Polarizability: 16.74643 Å^3
• Polar Surface Area: 41.13 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 0.634

Product Information

• Purity: 95%