3-aminopyridine-2-carbaldehyde

• ChemBase ID: 160466
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1ccnc(c1N)C=O
• Canonical SMILES: O=Cc1ncccc1N
• InChI: InChI=1S/C6H6N2O/c7-5-2-1-3-8-6(5)4-9/h1-4H,7H2
• InChIKey: QNJCRBZVUFRESB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-aminopyridine-2-carbaldehyde
• IUPAC Traditional name: 3-aminopyridine-2-carbaldehyde
• Synonyms: 3-Amino-2-pyridinecarboxaldehyde; 3-Aminopyridine-2-carboxaldehyde; 3-AMINO-PYRIDINE-2-CARBALDEHYDE

Database IDs

• CAS Number: 55234-58-7
• PubChem SID: 162254601
• PubChem CID: 12204009

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.95246524
• LogD (pH = 7.4): 0.9635496
• Log P: 0.9636929
• Molar Refractivity: 34.8003 cm^3
• Polarizability: 12.479516 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Green-Yellow Solid
• Melting Point: 118-120°C

Safety Information

• Storage Condition: Refrigerator

Product Information

• Purity: 98%