2-(5-ethylpyridin-2-yl)(2H4)ethan-1-ol

• ChemBase ID: 168730
• Molecular Formular: C9H13NO
• Molecular Mass: 151.20562
• Monoisotopic Mass: 151.09971404
• SMILES: c1(cnc(cc1)CCO)CC
• Canonical SMILES: OCCc1ccc(cn1)CC
• InChI: InChI=1S/C9H13NO/c1-2-8-3-4-9(5-6-11)10-7-8/h3-4,7,11H,2,5-6H2,1H3
• InChIKey: OUJMXIPHUCDRAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-ethylpyridin-2-yl)(^2H₄)ethan-1-ol
• IUPAC Traditional name: 2-(5-ethylpyridin-2-yl)(^2H₄)ethanol
• Synonyms: (5’-Ethyl-2’-pyridinyl)-1,1,2,2-d4-ethanol; 5-Ethyl-2-pyridine Ethanol-d4

Database IDs

• CAS Number: 1189881-19-3
• PubChem SID: 162262862
• PubChem CID: 45039219

CALCULATED PROPERTIES

• Acid pKa: 15.707443
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.9022901
• LogD (pH = 7.4): 1.2572813
• Log P: 1.2646983
• Molar Refractivity: 44.5364 cm^3
• Polarizability: 17.336567 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dichloromethane; Methanol
• Apperance: Brown Solid