2-(methylamino)pyrimidine-4-carbaldehyde

• ChemBase ID: 66988
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: c1(nc(ccn1)C=O)NC
• Canonical SMILES: CNc1nccc(n1)C=O
• InChI: InChI=1S/C6H7N3O/c1-7-6-8-3-2-5(4-10)9-6/h2-4H,1H3,(H,7,8,9)
• InChIKey: HGTHYMOKILRDHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)pyrimidine-4-carbaldehyde
• IUPAC Traditional name: 2-(methylamino)pyrimidine-4-carbaldehyde
• Synonyms: 2-(Methylamino)pyrimidine-4-carboxaldehyde

Database IDs

• CAS Number: 180869-39-0
• MDL Number: MFCD09999147
• PubChem SID: 162032724
• PubChem CID: 22002531

CALCULATED PROPERTIES

• Acid pKa: 16.105122
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.58820087
• LogD (pH = 7.4): 0.58834326
• Log P: 0.58834505
• Molar Refractivity: 39.0609 cm^3
• Polarizability: 13.455362 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%