2-(butylamino)pyridine-3-carbonitrile

• ChemBase ID: 33926
• Molecular Formular: C10H13N3
• Molecular Mass: 175.23032
• Monoisotopic Mass: 175.11094743
• SMILES: c1(c(nccc1)NCCCC)C#N
• Canonical SMILES: CCCCNc1ncccc1C#N
• InChI: InChI=1S/C10H13N3/c1-2-3-6-12-10-9(8-11)5-4-7-13-10/h4-5,7H,2-3,6H2,1H3,(H,12,13)
• InChIKey: DZVGEWIXPIPSSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(butylamino)pyridine-3-carbonitrile
• IUPAC Traditional name: 2-(butylamino)pyridine-3-carbonitrile
• Synonyms: 2-(Butylamino)nicotinonitrile

Database IDs

• CAS Number: 74611-50-0
• MDL Number: MFCD08460989
• PubChem SID: 160997233
• PubChem CID: 12602979

CALCULATED PROPERTIES

• Acid pKa: 18.784952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.0013769
• LogD (pH = 7.4): 2.0027862
• Log P: 2.0028043
• Molar Refractivity: 54.0036 cm^3
• Polarizability: 19.768023 Å^3
• Polar Surface Area: 48.71 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%