4-chloro-7-methoxypyrrolo[1,2-a]quinoxaline

• ChemBase ID: 51790
• Molecular Formular: C12H9ClN2O
• Molecular Mass: 232.66566
• Monoisotopic Mass: 232.0403406
• SMILES: n12c(c(nc3c1ccc(c3)OC)Cl)ccc2
• Canonical SMILES: COc1ccc2c(c1)nc(c1n2ccc1)Cl
• InChI: InChI=1S/C12H9ClN2O/c1-16-8-4-5-10-9(7-8)14-12(13)11-3-2-6-15(10)11/h2-7H,1H3
• InChIKey: HYKIVJMXSOUHJF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-7-methoxypyrrolo[1,2-a]quinoxaline
• IUPAC Traditional name: 4-chloro-7-methoxypyrrolo[1,2-a]quinoxaline
• Synonyms: 6-Chloro-3-methoxypyrrolo[1,2-a]quinoxaline

Database IDs

• CAS Number: 160657-08-9
• MDL Number: MFCD16710289
• PubChem SID: 162056553
• PubChem CID: 10799615

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4633663
• LogD (pH = 7.4): 2.4633663
• Log P: 2.4633663
• Molar Refractivity: 64.2688 cm^3
• Polarizability: 25.928408 Å^3
• Polar Surface Area: 26.53 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 134 - 135 °C; 134-135°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%