4-aminopyridine-3-carbaldehyde

• ChemBase ID: 15046
• Molecular Formular: C6H6N2O
• Molecular Mass: 122.12464
• Monoisotopic Mass: 122.04801282
• SMILES: c1cncc(c1N)C=O
• Canonical SMILES: O=Cc1cnccc1N
• InChI: InChI=1S/C6H6N2O/c7-6-1-2-8-3-5(6)4-9/h1-4H,(H2,7,8)
• InChIKey: GTPZHMGXKZIHKW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-3-carbaldehyde
• IUPAC Traditional name: 4-aminopyridine-3-carbaldehyde
• Synonyms: 4-Aminopyridine-3-carboxaldehyde; 4-Amino-3-formylpyridine; 4-Aminonicotinaldehyde; 4-Amino-pyridine-3-carboxaldehyde; 4-Aminonicotinaldehyde; 4-aminopyridine-3-carbaldehyde; 4-Amino-pyridine-3-carboxaldehyde; 4-Aminopyridine-3-carboxaldehyde; 4-Amino-3-formylpyridine; 4-Aminonicotinaldehyde 99%; 4-氨基吡啶-3-甲醛

Database IDs

• CAS Number: 42373-30-8
• MDL Number: MFCD04038972
• PubChem SID: 160978353
• PubChem CID: 2761033

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.68032855
• LogD (pH = 7.4): -0.1900791
• Log P: 0.2891498
• Molar Refractivity: 35.1855 cm^3
• Polarizability: 12.470421 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108-112°C; 113 - 115°C; 97-98°C
• Hydrophobicity(logP): 0.493

Safety Information

• Storage Warning: Air Sensitive; IRRITANT; 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%; 98%; tech. 85%
• Empirical Formula (Hill Notation): C6H6N2O

DETAILS

Sigma Aldrich - ADE000099

Other Notes
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