3-aminopyridine-4-carbaldehyde

• ChemBase ID: 23701
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1(cnccc1C=O)N
• Canonical SMILES: O=Cc1ccncc1N
• InChI: InChI=1S/C6H6N2O/c7-6-3-8-2-1-5(6)4-9/h1-4H,7H2
• InChIKey: NDEGFXFYOKVWAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-4-carbaldehyde
• IUPAC Traditional name: 3-aminopyridine-4-carbaldehyde
• Synonyms: 3-Amino-pyridine-4-carbaldehyde; 3-Aminopyridine-4-carboxaldehyde; 3-Amino-4-formylpyridine; 3-Aminoisonicotinaldehyde 97%; 3-Aminopyridine-4-carboxaldehyde; 3-Amino-4-pyridinecarboxaldehyde; 3-Aminoisonicotinaldehyde; 3-Aminopyridine-4-carboxaldehyde; 3-Amino-pyridine-4-carbaldehyde; 3-Aminoisonicotinaldehyde; 3-氨基吡啶-4-羧醛

Database IDs

• CAS Number: 55279-29-3
• MDL Number: MFCD06410684
• PubChem SID: 160987008
• PubChem CID: 2763001

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.2849341
• LogD (pH = 7.4): 0.2890964
• Log P: 0.2891498
• Molar Refractivity: 35.1855 cm^3
• Polarizability: 12.475106 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: ca 92°C

Safety Information

• Storage Warning: Air Sensitive; Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 95+%; 97%
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

Sigma Aldrich - ADE000254

Other Notes
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Legal Information
Product of Adesis

Toronto Research Chemicals - A628965

Used in the preparation of hydroxyquinolin-2(1H)-ones and derivatives thereof for treating cognitive-related disorders and neuropathic pain disorders.

REFERENCES

• Vanoni, M., et al.: Biochemistry, 36, 5624 (1997)
• Kawazoe, T., et al.: Chem. Rec., 7, 305 (1997)
• Ferraris, D., et al.: J. Med. Chem., 51, 3357 (1997)