2-[(3-methoxypropyl)amino]pyridine-3-carbonitrile

• ChemBase ID: 33908
• Molecular Formular: C10H13N3O
• Molecular Mass: 191.22972
• Monoisotopic Mass: 191.10586205
• SMILES: c1(c(nccc1)NCCCOC)C#N
• Canonical SMILES: COCCCNc1ncccc1C#N
• InChI: InChI=1S/C10H13N3O/c1-14-7-3-6-13-10-9(8-11)4-2-5-12-10/h2,4-5H,3,6-7H2,1H3,(H,12,13)
• InChIKey: VNKLSMVFMKEQEQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-methoxypropyl)amino]pyridine-3-carbonitrile
• IUPAC Traditional name: 2-[(3-methoxypropyl)amino]pyridine-3-carbonitrile
• Synonyms: 2-[(3-Methoxypropyl)amino]nicotinonitrile

Database IDs

• MDL Number: MFCD09455280
• PubChem SID: 160997215
• PubChem CID: 17221189

CALCULATED PROPERTIES

• Acid pKa: 18.639282
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.6904647
• LogD (pH = 7.4): 0.6918715
• Log P: 0.69188946
• Molar Refractivity: 56.0389 cm^3
• Polarizability: 20.463541 Å^3
• Polar Surface Area: 57.94 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false