3-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyrazin-2-one

• ChemBase ID: 251808
• Molecular Formular: C14H13N3O
• Molecular Mass: 239.27252
• Monoisotopic Mass: 239.10586205
• SMILES: C1(=NCCNC1=O)Cc1nc2c(cc1)cccc2
• Canonical SMILES: O=C1NCCN=C1Cc1ccc2c(n1)cccc2
• InChI: InChI=1S/C14H13N3O/c18-14-13(15-7-8-16-14)9-11-6-5-10-3-1-2-4-12(10)17-11/h1-6H,7-9H2,(H,16,18)
• InChIKey: CKQPXXQESGGNQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(quinolin-2-ylmethyl)-1,2,5,6-tetrahydropyrazin-2-one
• IUPAC Traditional name: 3-(quinolin-2-ylmethyl)-5,6-dihydro-1H-pyrazin-2-one
• Synonyms: 3-(quinolin-2-ylmethylene)piperazin-2-one

Database IDs

• MDL Number: MFCD08271838
• PubChem SID: 164307718
• PubChem CID: 7064108

CALCULATED PROPERTIES

• Acid pKa: 13.819539
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9161617
• LogD (pH = 7.4): 1.925149
• Log P: 1.9252648
• Molar Refractivity: 67.9646 cm^3
• Polarizability: 27.36721 Å^3
• Polar Surface Area: 54.35 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185°C
• Hydrophobicity(logP): 1.522

Product Information

• Purity: 95%