2-(chloromethyl)-3-methylquinoxaline

• ChemBase ID: 232842
• Molecular Formular: C10H9ClN2
• Molecular Mass: 192.64486
• Monoisotopic Mass: 192.04542598
• SMILES: n1c(c(nc2c1cccc2)C)CCl
• Canonical SMILES: ClCc1nc2ccccc2nc1C
• InChI: InChI=1S/C10H9ClN2/c1-7-10(6-11)13-9-5-3-2-4-8(9)12-7/h2-5H,6H2,1H3
• InChIKey: MXANKYKNKHBMTR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(chloromethyl)-3-methylquinoxaline
• IUPAC Traditional name: 2-(chloromethyl)-3-methylquinoxaline
• Synonyms: 2-(chloromethyl)-3-methylquinoxaline

Database IDs

• CAS Number: 5559-53-5
• MDL Number: MFCD03765676
• PubChem SID: 164288752
• PubChem CID: 1517130

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0990288
• LogD (pH = 7.4): 2.099161
• Log P: 2.0991626
• Molar Refractivity: 51.3866 cm^3
• Polarizability: 21.477179 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 121 - 123°C
• Hydrophobicity(logP): 2.293

Product Information

• Purity: 95%