2-chloro-3-(2-methylpiperidin-1-yl)quinoxaline

• ChemBase ID: 239992
• Molecular Formular: C14H16ClN3
• Molecular Mass: 261.74994
• Monoisotopic Mass: 261.10327521
• SMILES: c1(nc2c(nc1Cl)cccc2)N1C(C)CCCC1
• Canonical SMILES: CC1CCCCN1c1nc2ccccc2nc1Cl
• InChI: InChI=1S/C14H16ClN3/c1-10-6-4-5-9-18(10)14-13(15)16-11-7-2-3-8-12(11)17-14/h2-3,7-8,10H,4-6,9H2,1H3
• InChIKey: AUYXWYBRNTZVIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(2-methylpiperidin-1-yl)quinoxaline
• IUPAC Traditional name: 2-chloro-3-(2-methylpiperidin-1-yl)quinoxaline
• Synonyms: 2-chloro-3-(2-methylpiperidin-1-yl)quinoxaline

Database IDs

• MDL Number: MFCD02325371
• PubChem SID: 164295902
• PubChem CID: 16044115

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.092645
• LogD (pH = 7.4): 4.0927415
• Log P: 4.092743
• Molar Refractivity: 74.6194 cm^3
• Polarizability: 29.459364 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.126

Product Information

• Purity: 95%