2-methoxypyrimidine-5-carbaldehyde

• ChemBase ID: 30377
• Molecular Formular: C6H6N2O2
• Molecular Mass: 138.12404
• Monoisotopic Mass: 138.04292744
• SMILES: c1(ncc(cn1)C=O)OC
• Canonical SMILES: COc1ncc(cn1)C=O
• InChI: InChI=1S/C6H6N2O2/c1-10-6-7-2-5(4-9)3-8-6/h2-4H,1H3
• InChIKey: MERUNNHMVZFFRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxypyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-methoxypyrimidine-5-carbaldehyde
• Synonyms: 2-Methoxypyrimidine-5-carbaldehyde; 2-Methoxy-pyrimidine-5-carbaldehyde; 5-Formyl-2-methoxypyrimidine; 2-Methoxypyrimidine-5-carboxaldehyde

Database IDs

• CAS Number: 90905-32-1
• MDL Number: MFCD03446732
• PubChem SID: 160993684
• PubChem CID: 3151866

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.28335196
• LogD (pH = 7.4): 0.28335255
• Log P: 0.28335255
• Molar Refractivity: 35.7155 cm^3
• Polarizability: 13.022257 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%