2-amino-4-chloropyrimidine-5-carbaldehyde

• ChemBase ID: 804490
• Molecular Formular: C5H4ClN3O
• Molecular Mass: 157.55776
• Monoisotopic Mass: 157.00428944
• SMILES: c1(c(nc(nc1)N)Cl)C=O
• Canonical SMILES: O=Cc1cnc(nc1Cl)N
• InChI: InChI=1S/C5H4ClN3O/c6-4-3(2-10)1-8-5(7)9-4/h1-2H,(H2,7,8,9)
• InChIKey: HQPIRYBQWBFUSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-4-chloropyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-amino-4-chloropyrimidine-5-carbaldehyde
• Synonyms: 2-AMINO-4-CHLOROPYRIMIDINE-5-CARBOXALDEHYDE

Database IDs

• CAS Number: 848697-17-6

CALCULATED PROPERTIES

• Acid pKa: 15.483366
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.43596444
• LogD (pH = 7.4): 0.43631524
• Log P: 0.4363197
• Molar Refractivity: 39.8188 cm^3
• Polarizability: 13.658102 Å^3
• Polar Surface Area: 68.87 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%