4-amino-2-methoxypyrimidine-5-carbaldehyde

• ChemBase ID: 807658
• Molecular Formular: C6H7N3O2
• Molecular Mass: 153.13868
• Monoisotopic Mass: 153.05382648
• SMILES: c1(c(nc(nc1)OC)N)C=O
• Canonical SMILES: COc1ncc(c(n1)N)C=O
• InChI: InChI=1S/C6H7N3O2/c1-11-6-8-2-4(3-10)5(7)9-6/h2-3H,1H3,(H2,7,8,9)
• InChIKey: RFFAVLVDZBFXHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-2-methoxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 4-amino-2-methoxypyrimidine-5-carbaldehyde
• Synonyms: 4-AMINO-2-METHOXY-5-PYRIMIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 26664-09-5

CALCULATED PROPERTIES

• Acid pKa: 18.189838
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.69085544
• LogD (pH = 7.4): 0.6987821
• Log P: 0.6988841
• Molar Refractivity: 40.7294 cm^3
• Polarizability: 14.186716 Å^3
• Polar Surface Area: 78.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%