6-propylpyridine-3-carbonitrile

• ChemBase ID: 811201
• Molecular Formular: C9H10N2
• Molecular Mass: 146.1891
• Monoisotopic Mass: 146.08439833
• SMILES: n1cc(ccc1CCC)C#N
• Canonical SMILES: CCCc1ccc(cn1)C#N
• InChI: InChI=1S/C9H10N2/c1-2-3-9-5-4-8(6-10)7-11-9/h4-5,7H,2-3H2,1H3
• InChIKey: TYOXNPNZXKKQJV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-propylpyridine-3-carbonitrile
• IUPAC Traditional name: 6-propylpyridine-3-carbonitrile
• Synonyms: 6-PROPYL-3-PYRIDINECARBONITRILE

Database IDs

• CAS Number: 118419-89-9

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8880516
• LogD (pH = 7.4): 1.8881431
• Log P: 1.8881443
• Molar Refractivity: 43.4421 cm^3
• Polarizability: 16.711609 Å^3
• Polar Surface Area: 36.68 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%