2-(pyridin-4-yl)cyclopropane-1-carbaldehyde

• ChemBase ID: 101809
• Molecular Formular: C9H9NO
• Molecular Mass: 147.17386
• Monoisotopic Mass: 147.06841391
• SMILES: C1(CC1C=O)c1ccncc1
• Canonical SMILES: O=CC1CC1c1ccncc1
• InChI: InChI=1S/C9H9NO/c11-6-8-5-9(8)7-1-3-10-4-2-7/h1-4,6,8-9H,5H2
• InChIKey: AAYIHILOKBYQEP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-4-yl)cyclopropane-1-carbaldehyde
• IUPAC Traditional name: 2-(pyridin-4-yl)cyclopropane-1-carbaldehyde
• Synonyms: 2-pyrid-4-ylcyclopropanecarbaldehyde; 2-(Pyridin-4-yl)cyclopropanecarbaldehyde

Database IDs

• CAS Number: 941717-10-8
• MDL Number: MFCD09817563
• PubChem SID: 162088549
• PubChem CID: 24229778

CALCULATED PROPERTIES

• Acid pKa: 17.723553
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4860443
• LogD (pH = 7.4): 0.5992725
• Log P: 0.6009849
• Molar Refractivity: 41.6042 cm^3
• Polarizability: 16.134056 Å^3
• Polar Surface Area: 29.96 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; TECH