2-(tert-butoxy)pyridine-4-carbonitrile

• ChemBase ID: 245618
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: N#Cc1cc(ncc1)OC(C)(C)C
• Canonical SMILES: N#Cc1ccnc(c1)OC(C)(C)C
• InChI: InChI=1S/C10H12N2O/c1-10(2,3)13-9-6-8(7-11)4-5-12-9/h4-6H,1-3H3
• InChIKey: MRKGWHOKZRAFEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(tert-butoxy)pyridine-4-carbonitrile
• IUPAC Traditional name: 2-(tert-butoxy)pyridine-4-carbonitrile
• Synonyms: 2-(tert-butoxy)pyridine-4-carbonitrile

Database IDs

• MDL Number: MFCD11196883
• PubChem SID: 164301528
• PubChem CID: 29001253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1024153
• LogD (pH = 7.4): 2.1024156
• Log P: 2.1024156
• Molar Refractivity: 50.205 cm^3
• Polarizability: 19.30487 Å^3
• Polar Surface Area: 45.91 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.274

Product Information

• Purity: 95%