2-(pyridin-2-yl)ethan-1-ol

• ChemBase ID: 76855
• Molecular Formular: C7H9NO
• Molecular Mass: 123.15246
• Monoisotopic Mass: 123.06841391
• SMILES: n1c(cccc1)CCO
• Canonical SMILES: OCCc1ccccn1
• InChI: InChI=1S/C7H9NO/c9-6-4-7-3-1-2-5-8-7/h1-3,5,9H,4,6H2
• InChIKey: BXGYBSJAZFGIPX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyridin-2-yl)ethan-1-ol
• IUPAC Traditional name: 2-pyridineethanol; oxethazine
• Synonyms: 2-ETHANOLPYRIDINE; 2-(2-Pyridyl)ethanol; 2-(2-Hydroxyethyl)pyridine; 2-Pyridineethanol; 2-(Pyridin-2-yl)ethan-1-ol; 2-(2-Hydroxyethyl)pyridine; 2-Pyridineethanol; 2-(2-Hydroxyethyl)pyridine; 2-pyridin-2-ylethanol; 2-(2-羟基乙基)吡啶; 2-乙醇基吡啶; 2-羟乙基吡啶; 2-(2-羟基乙基)吡啶

Database IDs

• CAS Number: 103-74-2
• EC Number: 203-140-2
• MDL Number: MFCD00006364
• Beilstein Number: 111205
• PubChem SID: 162041757; 24847871
• PubChem CID: 7675

CALCULATED PROPERTIES

• Acid pKa: 15.683945
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.11519312
• LogD (pH = 7.4): 0.3036269
• Log P: 0.30670825
• Molar Refractivity: 34.8942 cm^3
• Polarizability: 13.6509075 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 29 - 30°C; -8°C
• Boiling Point: 114-116 °C/9 mmHg(lit.); 235-238°C
• Flash Point: 113 °C; 117°C(243°F); 235.4 °F
• Density: 1.093 g/mL at 25 °C(lit.); 1.095
• Refractive Index: 1.5370; n20/D 1.537(lit.)
• Hydrophobicity(logP): -0.164

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic
• RTECS: UT2970450
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 2
• Hazard Class: 6.1
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; 26-37; S:20-25-26-37/39
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335; H315-H319-H335-H227
• GHS Precautionary statements: P210-P305+P351+P338-P302+P352-P321-P405-P501A; P261-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Purity: 95%; 98%; 99%
• Empirical Formula (Hill Notation): C7H9NO

DETAILS

MP Biomedicals - 05211710

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 128643

Packaging
5, 100, 500 g in glass bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. 128643.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

REFERENCES

• Reagent for protection of the 5'-phosphate of nucleotides as 2-pyridylethyl (Pet) esters. The group can be introduced by DCC-coupling, is stable to mild base, but can be cleaved by methoxide in pyridine-methanol: Chem. Ber., 103, 1032 (1970).
• Has also been used for carboxyl protection of amino acids. Pet esters are stable to both mildly acidic and basic conditions used to cleave such groups as Boc and Fmoc, and also to hydrogenolysis. Cleavage is by quaternization with methyl iodide in the presence of mild base: Tetrahedron Lett., 25, 3971 (1984); Angew. Chem. Int. Ed., 23, 716 (1984). See Appendix 6.