2-[(pyridin-3-ylmethyl)amino]ethan-1-ol

• ChemBase ID: 11137
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1cc(CNCCO)ccc1
• Canonical SMILES: OCCNCc1cccnc1
• InChI: InChI=1S/C8H12N2O/c11-5-4-10-7-8-2-1-3-9-6-8/h1-3,6,10-11H,4-5,7H2
• InChIKey: QOBASENDLSYOKH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(pyridin-3-ylmethyl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(pyridin-3-ylmethyl)amino]ethanol
• Synonyms: 2-[(Pyridin-3-ylmethyl)-amino]-ethanol; 2-[(pyridin-3-ylmethyl)amino]ethan-1-ol

Database IDs

• CAS Number: 70206-51-8
• MDL Number: MFCD02044390
• PubChem SID: 160974444
• PubChem CID: 3127274

CALCULATED PROPERTIES

• Acid pKa: 15.601625
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.315096
• LogD (pH = 7.4): -1.7249726
• Log P: -0.37617978
• Molar Refractivity: 43.4414 cm^3
• Polarizability: 17.093931 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.579

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%