methyl quinoxaline-6-carboxylate

• ChemBase ID: 40166
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: C(=O)(c1cc2nccnc2cc1)OC
• Canonical SMILES: COC(=O)c1ccc2c(c1)nccn2
• InChI: InChI=1S/C10H8N2O2/c1-14-10(13)7-2-3-8-9(6-7)12-5-4-11-8/h2-6H,1H3
• InChIKey: VFPWJISMXACHIG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl quinoxaline-6-carboxylate
• IUPAC Traditional name: methyl quinoxaline-6-carboxylate
• Synonyms: Methyl quinoxaline-6-carboxylate; Methyl 6-quinoxalinecarboxylate; 6-Quinoxalinecarboxylic acid methyl ester; Methyl quinoxaline-6-carboxylate; Methyl 6-quinoxalinecarboxylate; 6-喹喔啉甲酸甲酯; 甲基喹喔啉-6-羧酸酯; 6-喹喔啉羧酸甲酯

Database IDs

• CAS Number: 23088-23-5
• MDL Number: MFCD00102618
• PubChem SID: 162044929
• PubChem CID: 2781239

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.3025408
• LogD (pH = 7.4): 1.3025552
• Log P: 1.3025553
• Molar Refractivity: 49.4757 cm^3
• Polarizability: 20.47557 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101-102°C; 97 - 99 °C; 97-101 °C; 97-99°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H335
• GHS Precautionary statements: P261
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: > 95%; >95%; 97%
• Empirical Formula (Hill Notation): C10H8N2O2

DETAILS

Sigma Aldrich - 703818

Packaging
1, 5 g in glass bottle