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

• ChemBase ID: 268913
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1ccc(NCCO)cc1
• Canonical SMILES: OCCNc1ccncc1
• InChI: InChI=1S/C7H10N2O/c10-6-5-9-7-1-3-8-4-2-7/h1-4,10H,5-6H2,(H,8,9)
• InChIKey: MGSLNQCOIOCSBQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-4-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-(pyridin-4-ylamino)ethanol
• Synonyms: 2-(pyridin-4-ylamino)ethan-1-ol

Database IDs

• MDL Number: MFCD08437502
• PubChem SID: 164324823
• PubChem CID: 17750368

CALCULATED PROPERTIES

• Acid pKa: 15.58841
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.4452378
• LogD (pH = 7.4): -1.3261925
• Log P: -0.4617505
• Molar Refractivity: 40.3872 cm^3
• Polarizability: 14.867807 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 0.352

Product Information

• Purity: 95%