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

• ChemBase ID: 83070
• Molecular Formular: C13H14ClN3
• Molecular Mass: 247.72336
• Monoisotopic Mass: 247.08762514
• SMILES: n1c(c(nc2c1cccc2)Cl)N1CCCCC1
• Canonical SMILES: Clc1nc2ccccc2nc1N1CCCCC1
• InChI: InChI=1S/C13H14ClN3/c14-12-13(17-8-4-1-5-9-17)16-11-7-3-2-6-10(11)15-12/h2-3,6-7H,1,4-5,8-9H2
• InChIKey: HDZLRVKTLOUROS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-3-(piperidin-1-yl)quinoxaline
• IUPAC Traditional name: 2-chloro-3-(piperidin-1-yl)quinoxaline
• Synonyms: 2-chloro-3-(piperidin-1-yl)quinoxaline; 2-chloro-3-piperidinoquinoxaline

Database IDs

• MDL Number: MFCD00105617
• PubChem SID: 162070189
• PubChem CID: 237893

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.6760633
• LogD (pH = 7.4): 3.6761665
• Log P: 3.6761677
• Molar Refractivity: 70.2006 cm^3
• Polarizability: 27.615196 Å^3
• Polar Surface Area: 29.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.955

Product Information

• Purity: 95%