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

• ChemBase ID: 34028
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(c(nccc1)NCCCO)C#N
• Canonical SMILES: OCCCNc1ncccc1C#N
• InChI: InChI=1S/C9H11N3O/c10-7-8-3-1-4-11-9(8)12-5-2-6-13/h1,3-4,13H,2,5-6H2,(H,11,12)
• InChIKey: LFZINDBLGGKTIL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11116268
• PubChem SID: 160997335
• PubChem CID: 25219396

CALCULATED PROPERTIES

• Acid pKa: 15.932211
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.047338173
• LogD (pH = 7.4): 0.04874499
• Log P: 0.048762962
• Molar Refractivity: 51.2877 cm^3
• Polarizability: 18.554565 Å^3
• Polar Surface Area: 68.94 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false