methyl 2,3-dichloroquinoxaline-6-carboxylate

• ChemBase ID: 45069
• Molecular Formular: C10H6Cl2N2O2
• Molecular Mass: 257.07284
• Monoisotopic Mass: 255.9806328
• SMILES: n1c(c(nc2c1cc(C(=O)OC)cc2)Cl)Cl
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc(c(n2)Cl)Cl
• InChI: InChI=1S/C10H6Cl2N2O2/c1-16-10(15)5-2-3-6-7(4-5)14-9(12)8(11)13-6/h2-4H,1H3
• InChIKey: ZLWYANCDEVPWLW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2,3-dichloroquinoxaline-6-carboxylate
• IUPAC Traditional name: methyl 2,3-dichloroquinoxaline-6-carboxylate
• Synonyms: Methyl 2,3-dichloro-6-quinoxalinecarboxylate; Methyl 2,3-dichloroquinoxaline-6-carboxylate

Database IDs

• CAS Number: 108258-54-4
• MDL Number: MFCD12827814
• PubChem SID: 162049832
• PubChem CID: 13799594

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.950999
• LogD (pH = 7.4): 2.950999
• Log P: 2.950999
• Molar Refractivity: 61.2079 cm^3
• Polarizability: 24.449343 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 117 - 119 °C; 117-119°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95+%; 97%