pyrimidine-2-carbaldehyde

• ChemBase ID: 63216
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: c1(ncccn1)C=O
• Canonical SMILES: O=Cc1ncccn1
• InChI: InChI=1S/C5H4N2O/c8-4-5-6-2-1-3-7-5/h1-4H
• InChIKey: CCOXWRVWKFVFDG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-2-carbaldehyde
• IUPAC Traditional name: pyrimidine-2-carbaldehyde
• Synonyms: 2-Pyrimidinecarboxaldehyde; 2-Formylpyrimidine; Pyrimidine-2-carboxaldehyde

Database IDs

• CAS Number: 27427-92-5
• MDL Number: MFCD07778416
• PubChem SID: 162028955
• PubChem CID: 13751953

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83619624
• LogD (pH = 7.4): 0.83620125
• Log P: 0.8362013
• Molar Refractivity: 28.954 cm^3
• Polarizability: 10.470018 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Nitrogen/Moisture Sensitive/Light Sensitive/Keep Cold
• TSCA Listed: false

Product Information

• Purity: >95%