3-(hydroxymethyl)-1,2,3,4-tetrahydroquinoxalin-2-one

• ChemBase ID: 269804
• Molecular Formular: C9H10N2O2
• Molecular Mass: 178.1879
• Monoisotopic Mass: 178.07422757
• SMILES: C1(=O)Nc2c(NC1CO)cccc2
• Canonical SMILES: OCC1Nc2ccccc2NC1=O
• InChI: InChI=1S/C9H10N2O2/c12-5-8-9(13)11-7-4-2-1-3-6(7)10-8/h1-4,8,10,12H,5H2,(H,11,13)
• InChIKey: YHYHTJWKQDOTLD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09036014
• PubChem SID: 164325714
• PubChem CID: 10329881

CALCULATED PROPERTIES

• Acid pKa: 12.74482
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.09309152
• LogD (pH = 7.4): -0.09308425
• Log P: -0.09308239
• Molar Refractivity: 50.5933 cm^3
• Polarizability: 18.100725 Å^3
• Polar Surface Area: 61.36 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 140 - 142°C
• Hydrophobicity(logP): -0.369

Product Information

• Purity: 95%