2-amino-5-chloropyridine-3-carbaldehyde

• ChemBase ID: 43980
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: c1(c(ncc(c1)Cl)N)C=O
• Canonical SMILES: O=Cc1cc(Cl)cnc1N
• InChI: InChI=1S/C6H5ClN2O/c7-5-1-4(3-10)6(8)9-2-5/h1-3H,(H2,8,9)
• InChIKey: IJLNTKNOWITPHC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 2-amino-5-chloropyridine-3-carbaldehyde
• Synonyms: 2-Amino-5-chloronicotinaldehyde

Database IDs

• CAS Number: 54856-61-0
• MDL Number: MFCD10696877
• PubChem SID: 162048743
• PubChem CID: 15428526

CALCULATED PROPERTIES

• Acid pKa: 19.922554
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.480481
• LogD (pH = 7.4): 1.4875609
• Log P: 1.487652
• Molar Refractivity: 40.3038 cm^3
• Polarizability: 14.406208 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171 °C; 169-171°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%; 97+%; 98%