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

• ChemBase ID: 40050
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: c1(ncccc1)N(CCO)C
• Canonical SMILES: OCCN(c1ccccn1)C
• InChI: InChI=1S/C8H12N2O/c1-10(6-7-11)8-4-2-3-5-9-8/h2-5,11H,6-7H2,1H3
• InChIKey: MWGKOPUDDQZERY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[methyl(pyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[methyl(pyridin-2-yl)amino]ethanol
• Synonyms: 2-[Methyl(2-pyridinyl)amino]-1-ethanol; 2-[methyl(pyridin-2-yl)amino]ethanol; 2-(Methyl-2-pyridylamino)ethanol; 2-[Methyl(pyridin-2-yl)amino]ethan-1-ol; 2-[N-(2-Hydroxyethyl)-N-methylamino]pyridine; N-甲基-N-(2-吡啶基)氨基乙醇

Database IDs

• CAS Number: 122321-04-4
• MDL Number: MFCD02667633
• PubChem SID: 162044813
• PubChem CID: 737420

CALCULATED PROPERTIES

• Acid pKa: 15.577179
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.124769434
• LogD (pH = 7.4): 0.722414
• Log P: 0.76797277
• Molar Refractivity: 44.9355 cm^3
• Polarizability: 16.711113 Å^3
• Polar Surface Area: 36.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Boiling Point: 98 - 100 °C @ 0.1mm Hg; 98-100°C/0.1mm
• Refractive Index: 1.5750
• Hydrophobicity(logP): 0.619

Safety Information

• Storage Warning: IRRITANT; Irritant/Harmful
• European Hazard Symbols: X
• Risk Statements: 22-36/37/38
• Safety Statements: 26-36/37
• TSCA Listed: false; 否
• GHS Pictograms: GHS06
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501A

Product Information

• Purity: >95%; 95%; 98%