2-(pyrimidin-4-yl)propanedial

• ChemBase ID: 10110
• Molecular Formular: C7H6N2O2
• Molecular Mass: 150.13474
• Monoisotopic Mass: 150.04292744
• SMILES: c1cncnc1C(C=O)C=O
• Canonical SMILES: O=CC(c1ccncn1)C=O
• InChI: InChI=1S/C7H6N2O2/c10-3-6(4-11)7-1-2-8-5-9-7/h1-6H
• InChIKey: BQJUGEYYDDLNKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrimidin-4-yl)propanedial
• IUPAC Traditional name: 2-(pyrimidin-4-yl)propanedial
• Synonyms: 3-Hydroxy-2-(pyrimidin-4-yl)acrylaldehyde; 2-(Pyrimidin-4-yl)malondialdehyde; 2-(4-Pyrimidyl)malondialdehyde; 4-pyrimidinylmalonaldehyde

Database IDs

• CAS Number: 28648-78-4
• MDL Number: MFCD00829307; MFCD00216530
• PubChem SID: 160973417
• PubChem CID: 3861108

CALCULATED PROPERTIES

• Acid pKa: -0.3410643
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): -0.94570583
• LogD (pH = 7.4): -2.6153178
• Log P: -0.5092195
• Molar Refractivity: 38.0988 cm^3
• Polarizability: 14.259412 Å^3
• Polar Surface Area: 59.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >230°C; 230°C(dec)

Safety Information

• Storage Warning: Irritant
• TSCA Listed: false