bis(pyridin-2-yl)ethane-1,2-dione

• ChemBase ID: 140009
• Molecular Formular: C12H8N2O2
• Molecular Mass: 212.20412
• Monoisotopic Mass: 212.05857751
• SMILES: c1ccnc(c1)C(=O)C(=O)c1ccccn1
• Canonical SMILES: O=C(C(=O)c1ccccn1)c1ccccn1
• InChI: InChI=1S/C12H8N2O2/c15-11(9-5-1-3-7-13-9)12(16)10-6-2-4-8-14-10/h1-8H
• InChIKey: PIINXYKJQGMIOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(pyridin-2-yl)ethane-1,2-dione
• IUPAC Traditional name: bis(pyridin-2-yl)ethane-1,2-dione
• Synonyms: Di-2-pyridylglyoxal; 2,2′-Pyridil; 二(2-吡啶基)乙二酮; 2,2′-吡啶酮

Database IDs

• CAS Number: 492-73-9
• EC Number: 207-759-9
• MDL Number: MFCD00006301
• PubChem SID: 24898698; 162234254
• PubChem CID: 68115

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.5809238
• LogD (pH = 7.4): 1.5810803
• Log P: 1.5810823
• Molar Refractivity: 57.015 cm^3
• Polarizability: 21.923317 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 154-156 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36/37
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Pharmacology Properties

• Gene Information: human ... ACHE(43), BCHE(590), CES1(1066)

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H8N2O2

DETAILS

Sigma Aldrich - P57409

Packaging
5, 25 g in glass bottle