2-{[2-(pyridin-4-yl)ethyl]amino}ethan-1-ol

• ChemBase ID: 12753
• Molecular Formular: C9H14N2O
• Molecular Mass: 166.22026
• Monoisotopic Mass: 166.11061308
• SMILES: c1nccc(c1)CCNCCO
• Canonical SMILES: OCCNCCc1ccncc1
• InChI: InChI=1S/C9H14N2O/c12-8-7-11-6-3-9-1-4-10-5-2-9/h1-2,4-5,11-12H,3,6-8H2
• InChIKey: TYOVBYMKRWIZOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[2-(pyridin-4-yl)ethyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[2-(pyridin-4-yl)ethyl]amino}ethanol
• Synonyms: 2-(2-Pyridin-4-yl-ethylamino)-ethanol

Database IDs

• MDL Number: MFCD01305650
• PubChem SID: 160976060
• PubChem CID: 564407

CALCULATED PROPERTIES

• Acid pKa: 15.602195
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.4669604
• LogD (pH = 7.4): -2.1274998
• Log P: -0.08751859
• Molar Refractivity: 48.1964 cm^3
• Polarizability: 18.86086 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false