2-(butan-2-yloxy)pyridine-4-carbonitrile

• ChemBase ID: 247433
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#Cc1cc(ncc1)OC(CC)C
• Canonical SMILES: CC(Oc1cc(ccn1)C#N)CC
• InChI: InChI=1S/C10H12N2O/c1-3-8(2)13-10-6-9(7-11)4-5-12-10/h4-6,8H,3H2,1-2H3
• InChIKey: PRGOOZYYBRKHKN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butan-2-yloxy)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(sec-butoxy)pyridine-4-carbonitrile
• Synonyms: 2-(butan-2-yloxy)pyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD16044002
• PubChem SID: 164303343
• PubChem CID: 60903771

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.344361
• LogD (pH = 7.4): 2.3443613
• Log P: 2.3443613
• Molar Refractivity: 50.0908 cm^3
• Polarizability: 19.304977 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.404

Product Information

• Purity: 95%