pyridine-4-carbonyl pyridine-4-carboxylate

• ChemBase ID: 146321
• Molecular Formular: C12H8N2O3
• Molecular Mass: 228.20352
• Monoisotopic Mass: 228.05349213
• SMILES: c1cnccc1C(=O)OC(=O)c1ccncc1
• Canonical SMILES: O=C(c1ccncc1)OC(=O)c1ccncc1
• InChI: InChI=1S/C12H8N2O3/c15-11(9-1-5-13-6-2-9)17-12(16)10-3-7-14-8-4-10/h1-8H
• InChIKey: ORBIGZZHMAJXAZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridine-4-carbonyl pyridine-4-carboxylate
• IUPAC Traditional name: pyridine-4-carbonyl pyridine-4-carboxylate
• Synonyms: Isonicotinic anhydride; 异烟酸酐

Database IDs

• CAS Number: 7082-71-5
• EC Number: 230-382-6
• MDL Number: MFCD00062784
• PubChem SID: 24869483; 162240519
• PubChem CID: 81529

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3565847
• LogD (pH = 7.4): 1.3604354
• Log P: 1.3604846
• Molar Refractivity: 59.1092 cm^3
• Polarizability: 22.623142 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113-116 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C12H8N2O3

DETAILS

Sigma Aldrich - 458589

Packaging
1 g in glass bottle