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

• ChemBase ID: 13591
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1ccc(cc1)CNCCO
• Canonical SMILES: OCCNCc1ccncc1
• InChI: InChI=1S/C8H12N2O/c11-6-5-10-7-8-1-3-9-4-2-8/h1-4,10-11H,5-7H2
• InChIKey: KPFBTUXUBQAHJR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 70206-50-7
• MDL Number: MFCD04035020
• PubChem SID: 160976898
• PubChem CID: 3154450

CALCULATED PROPERTIES

• Acid pKa: 15.601627
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3627405
• LogD (pH = 7.4): -1.8214515
• Log P: -0.37617978
• Molar Refractivity: 43.4414 cm^3
• Polarizability: 17.093678 Å^3
• Polar Surface Area: 45.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false