2-(3-methoxyphenyl)pyrimidine-5-carbaldehyde

• ChemBase ID: 66529
• Molecular Formular: C12H10N2O2
• Molecular Mass: 214.22
• Monoisotopic Mass: 214.07422757
• SMILES: c1(ncc(cn1)C=O)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)c1ncc(cn1)C=O
• InChI: InChI=1S/C12H10N2O2/c1-16-11-4-2-3-10(5-11)12-13-6-9(8-15)7-14-12/h2-8H,1H3
• InChIKey: HTUAVCQIBHEFHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methoxyphenyl)pyrimidine-5-carbaldehyde
• IUPAC Traditional name: 2-(3-methoxyphenyl)pyrimidine-5-carbaldehyde
• Synonyms: 2-(3-Methoxyphenyl)pyrimidine-5-carboxaldehye

Database IDs

• CAS Number: 1119398-70-7
• MDL Number: MFCD09743684
• PubChem SID: 162032267
• PubChem CID: 27274824

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.9097394
• LogD (pH = 7.4): 1.9097434
• Log P: 1.9097434
• Molar Refractivity: 71.1806 cm^3
• Polarizability: 23.229218 Å^3
• Polar Surface Area: 52.08 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%