pyrimidine-5-carbaldehyde

• ChemBase ID: 10501
• Molecular Formular: C5H4N2O
• Molecular Mass: 108.09806
• Monoisotopic Mass: 108.03236276
• SMILES: n1cncc(c1)C=O
• Canonical SMILES: O=Cc1cncnc1
• InChI: InChI=1S/C5H4N2O/c8-3-5-1-6-4-7-2-5/h1-4H
• InChIKey: FREJAOSUHFGDBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyrimidine-5-carbaldehyde
• IUPAC Traditional name: pyrimidine-5-carbaldehyde
• Synonyms: 5-Formylpyrimidine; Pyrimidine-5-carbaldehyde; Pyrimidine-5-carbaldehyde 5-Formylpyrimidine; 5-Pyrimidinecarboxaldehyde; Pyrimidine-5-carboxaldehyde

Database IDs

• CAS Number: 10070-92-5
• MDL Number: MFCD03426065
• PubChem SID: 160973808
• PubChem CID: 2761034

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.23776522
• LogD (pH = 7.4): -0.23776224
• Log P: -0.2377622
• Molar Refractivity: 29.3063 cm^3
• Polarizability: 10.462103 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 39-43°C
• Boiling Point: 80-82°C/4mm
• Density: 1.23
• Hydrophobicity(logP): -0.345

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 97%; 98%