5-(tert-butylamino)pyridine-2-carbonitrile

• ChemBase ID: 248424
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: N#Cc1ncc(NC(C)(C)C)cc1
• Canonical SMILES: N#Cc1ccc(cn1)NC(C)(C)C
• InChI: InChI=1S/C10H13N3/c1-10(2,3)13-9-5-4-8(6-11)12-7-9/h4-5,7,13H,1-3H3
• InChIKey: BDVWUMZERAQKSK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(tert-butylamino)pyridine-2-carbonitrile
• IUPAC Traditional name: 5-(tert-butylamino)pyridine-2-carbonitrile
• Synonyms: 5-(tert-butylamino)pyridine-2-carbonitrile

Database IDs

• PubChem SID: 164304334
• PubChem CID: 10103668

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5242419
• LogD (pH = 7.4): 1.5242574
• Log P: 1.5242577
• Molar Refractivity: 53.2501 cm^3
• Polarizability: 19.7712 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 108 - 110°C
• Hydrophobicity(logP): 2.29

Product Information

• Purity: 95%