4,6-dimethylpyridine-3-carbaldehyde

• ChemBase ID: 800573
• Molecular Formular: C8H9NO
• Molecular Mass: 135.16316
• Monoisotopic Mass: 135.06841391
• SMILES: n1cc(c(cc1C)C)C=O
• Canonical SMILES: Cc1cc(C)ncc1C=O
• InChI: InChI=1S/C8H9NO/c1-6-3-7(2)9-4-8(6)5-10/h3-5H,1-2H3
• InChIKey: NXNMBOWNWKPVGP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4,6-dimethylpyridine-3-carbaldehyde
• IUPAC Traditional name: 4,6-dimethylpyridine-3-carbaldehyde
• Synonyms: 4,6-DIMETHYL-3-PYRIDINECARBOXALDEHYDE

Database IDs

• CAS Number: 116785-23-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.7864898
• LogD (pH = 7.4): 1.1065301
• Log P: 1.1128672
• Molar Refractivity: 40.1178 cm^3
• Polarizability: 14.850973 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%