(2,4,5,6-2H4)pyridine-3-carbaldehyde

• ChemBase ID: 177146
• Molecular Formular: C6H5NO
• Molecular Mass: 107.11
• Monoisotopic Mass: 107.03711379
• SMILES: c1cncc(c1)C=O
• Canonical SMILES: O=Cc1cccnc1
• InChI: InChI=1S/C6H5NO/c8-5-6-2-1-3-7-4-6/h1-5H
• InChIKey: QJZUKDFHGGYHMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2,4,5,6-^2H₄)pyridine-3-carbaldehyde
• IUPAC Traditional name: (2,4,5,6-^2H₄)pyridine-3-carbaldehyde
• Synonyms: 3-Pyridine-2,4,5,6-d4-carboxaldehyde; Nicotinaldehyde-d4; 3-Formylpyridine-d4; 3-Pyridinaldehyde-d4; 3-Pyridinealdehyde-d4; 3-Pyridylaldehyde-d4; 3-Pyridylcarboxaldehyde-d4; 3-Pyridylcarboxyaldehyde-d4; NSC 8952-d4; Nicotinealdehyde-d4; Nicotinic aldehyde-d4; Pyridine-3-carbaldehyde-d4; Pyridine-5-carboxaldehyde-d4; Rowalind-d4; m-Formylpyridine-d4; β-Formylpyridine-d4; β-Pyridinecarbonaldehyde-d4; 3-Pyridinecarboxaldehyde-d4

Database IDs

• CAS Number: 258854-80-7
• PubChem SID: 164233056
• PubChem CID: 45040303

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.45895132
• LogD (pH = 7.4): 0.46795937
• Log P: 0.46807572
• Molar Refractivity: 30.4851 cm^3
• Polarizability: 11.34911 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform
• Apperance: Pale Yellow Oil

Safety Information

• Storage Condition: -20°C Freezer, Under Inert Atmosphere