2-(methylamino)pyrimidine-5-carbaldehyde

• ChemBase ID: 17340
• Molecular Formular: C6H7N3O
• Molecular Mass: 137.13928
• Monoisotopic Mass: 137.05891186
• SMILES: c1(cnc(nc1)NC)C=O
• Canonical SMILES: CNc1ncc(cn1)C=O
• InChI: InChI=1S/C6H7N3O/c1-7-6-8-2-5(4-10)3-9-6/h2-4H,1H3,(H,7,8,9)
• InChIKey: FYDLRGFOAYUXIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(methylamino)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(methylamino)pyrimidine-5-carbaldehyde
• Synonyms: 2-Methylamino-pyrimidine-5-carbaldehyde

Database IDs

• CAS Number: 672307-83-4
• MDL Number: MFCD07186469
• PubChem SID: 160980647
• PubChem CID: 3160975

CALCULATED PROPERTIES

• Acid pKa: 15.754206
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.08638571
• LogD (pH = 7.4): -0.086200416
• Log P: -0.08619805
• Molar Refractivity: 39.4461 cm^3
• Polarizability: 13.450764 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: 98%