pyrimidine-4-carbaldehyde

• ChemBase ID: 66802
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: c1nc(ccn1)C=O
• Canonical SMILES: O=Cc1ccncn1
• InChI: InChI=1S/C5H4N2O/c8-3-5-1-2-6-4-7-5/h1-4H
• InChIKey: OKULHRWWYCFJAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-4-carbaldehyde
• IUPAC Traditional name: pyrimidine-4-carbaldehyde
• Synonyms: 4-Formylpyrimidine; 4-Formyl-1,3-diazine; Pyrimidine-4-carboxaldehyde; Pyrimidine-4-carbaldehyde

Database IDs

• CAS Number: 2435-50-9
• MDL Number: MFCD03789624
• PubChem SID: 162032538
• PubChem CID: 11412355

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.43677902
• LogD (pH = 7.4): 0.4367809
• Log P: 0.4367809
• Molar Refractivity: 28.9211 cm^3
• Polarizability: 10.465859 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%