3-amino-5-(3-hydroxypropyl)pyridine-2-carbonitrile

• ChemBase ID: 65637
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(cnc(c(c1)N)C#N)CCCO
• Canonical SMILES: OCCCc1cnc(c(c1)N)C#N
• InChI: InChI=1S/C9H11N3O/c10-5-9-8(11)4-7(6-12-9)2-1-3-13/h4,6,13H,1-3,11H2
• InChIKey: GBJVBFRDBSDKGY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-5-(3-hydroxypropyl)pyridine-2-carbonitrile
• IUPAC Traditional name: 3-amino-5-(3-hydroxypropyl)pyridine-2-carbonitrile
• Synonyms: 3-Amino-5-(3-hydroxypropyl)picolinonitrile

Database IDs

• MDL Number: MFCD20487136
• PubChem SID: 162031376
• PubChem CID: 71299129

CALCULATED PROPERTIES

• Acid pKa: 15.963307
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.13439818
• LogD (pH = 7.4): 0.1344731
• Log P: 0.13447405
• Molar Refractivity: 50.123 cm^3
• Polarizability: 18.484343 Å^3
• Polar Surface Area: 82.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false