2-[(pyridin-2-ylmethyl)amino]ethan-1-ol

• ChemBase ID: 13590
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1cnc(cc1)CNCCO
• Canonical SMILES: OCCNCc1ccccn1
• InChI: InChI=1S/C8H12N2O/c11-6-5-9-7-8-3-1-2-4-10-8/h1-4,9,11H,5-7H2
• InChIKey: VLMNYMSCQPXJDR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-2-ylmethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(pyridin-2-ylmethyl)amino]ethanol
• Synonyms: 2-[(Pyridin-2-ylmethyl)-amino]-ethanol

Database IDs

• CAS Number: 6636-71-1
• MDL Number: MFCD04035519
• PubChem SID: 160976897
• PubChem CID: 81135

CALCULATED PROPERTIES

• Molar Refractivity: 42.9192 cm^3
• Polarizability: 17.09477 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 15.601541
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -2.6886191
• LogD (pH = 7.4): -0.9586938
• Log P: -0.2947079

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false