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

• ChemBase ID: 251592
• Molecular Formular: C11H11ClN2O2
• Molecular Mass: 238.67024
• Monoisotopic Mass: 238.05090528
• SMILES: N1(C(=O)C(Cl)C)c2c(NC(=O)C1)cccc2
• Canonical SMILES: O=C1Nc2ccccc2N(C1)C(=O)C(Cl)C
• InChI: InChI=1S/C11H11ClN2O2/c1-7(12)11(16)14-6-10(15)13-8-4-2-3-5-9(8)14/h2-5,7H,6H2,1H3,(H,13,15)
• InChIKey: WAXPDZKONOCMDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08245260
• PubChem SID: 164307502
• PubChem CID: 16226914

CALCULATED PROPERTIES

• Acid pKa: 12.319086
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.1201696
• LogD (pH = 7.4): 1.1201648
• Log P: 1.1201696
• Molar Refractivity: 61.5879 cm^3
• Polarizability: 23.081879 Å^3
• Polar Surface Area: 49.41 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.571

Product Information

• Purity: 95%