3-(pyrimidin-5-yl)benzaldehyde

• ChemBase ID: 101247
• Molecular Formular: C11H8N2O
• Molecular Mass: 184.19402
• Monoisotopic Mass: 184.06366289
• SMILES: c1(c2cncnc2)cc(C=O)ccc1
• Canonical SMILES: O=Cc1cccc(c1)c1cncnc1
• InChI: InChI=1S/C11H8N2O/c14-7-9-2-1-3-10(4-9)11-5-12-8-13-6-11/h1-8H
• InChIKey: RAHJVJBPRWJPHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(pyrimidin-5-yl)benzaldehyde
• IUPAC Traditional name: 3-(pyrimidin-5-yl)benzaldehyde
• Synonyms: 3-pyrimidin-5-ylbenzaldehyde; 3-Pyrimidin-5-yl-benzaldehyde

Database IDs

• CAS Number: 640769-70-6
• MDL Number: MFCD05864833
• PubChem SID: 162087092
• PubChem CID: 4187249

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4094393
• LogD (pH = 7.4): 1.4094628
• Log P: 1.4094632
• Molar Refractivity: 54.4425 cm^3
• Polarizability: 21.409718 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%