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

• ChemBase ID: 114674
• Molecular Formular: C11H14N2O
• Molecular Mass: 190.24166
• Monoisotopic Mass: 190.11061308
• SMILES: N1(C(=O)CNc2c1cccc2)CCC
• Canonical SMILES: CCCN1C(=O)CNc2c1cccc2
• InChI: InChI=1S/C11H14N2O/c1-2-7-13-10-6-4-3-5-9(10)12-8-11(13)14/h3-6,12H,2,7-8H2,1H3
• InChIKey: QIMNRZXHTWNKAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-propyl-1,2,3,4-tetrahydroquinoxalin-2-one
• IUPAC Traditional name: 1-propyl-3,4-dihydroquinoxalin-2-one
• Synonyms: 1-Propyl-3,4-dihydroquinoxalin-2(1H)-one; 1-propyl-1,2,3,4-tetrahydroquinoxalin-2-one

Database IDs

• CAS Number: 66366-87-8
• MDL Number: MFCD09863872
• PubChem SID: 162099633
• PubChem CID: 23337259

CALCULATED PROPERTIES

• Acid pKa: 15.035705
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1283904
• LogD (pH = 7.4): 1.1284589
• Log P: 1.1284598
• Molar Refractivity: 56.9442 cm^3
• Polarizability: 21.140347 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 70 - 72°C
• Partition Coefficient: 1.516
• Hydrophobicity(logP): 1.813

Product Information

• Purity: 95%; 95+%