4-amino-2-chloropyridine-3-carbaldehyde

• ChemBase ID: 287908
• Molecular Formular: C6H5ClN2O
• Molecular Mass: 156.5697
• Monoisotopic Mass: 156.00904047
• SMILES: O=Cc1c(N)ccnc1Cl
• Canonical SMILES: O=Cc1c(N)ccnc1Cl
• InChI: InChI=1S/C6H5ClN2O/c7-6-4(3-10)5(8)1-2-9-6/h1-3H,(H2,8,9)
• InChIKey: TYTVKBHUNQMVRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-chloropyridine-3-carbaldehyde
• IUPAC Traditional name: 4-amino-2-chloropyridine-3-carbaldehyde
• Synonyms: 4-Amino-2-chloropyridine-3-carbaldehyde; 4-amino-2-chloronicotinaldehyde

Database IDs

• CAS Number: 338452-92-9
• PubChem SID: 180673439
• PubChem CID: 45489867

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0931178
• LogD (pH = 7.4): 1.1131103
• Log P: 1.1133716
• Molar Refractivity: 41.0516 cm^3
• Polarizability: 14.47115 Å^3
• Polar Surface Area: 55.98 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%; 98%