pyridin-3-ylmethanol

• ChemBase ID: 3765
• Molecular Formular: C6H7NO
• Molecular Mass: 109.12588
• Monoisotopic Mass: 109.05276385
• SMILES: OCc1cccnc1
• Canonical SMILES: OCc1cccnc1
• InChI: InChI=1S/C6H7NO/c8-5-6-2-1-3-7-4-6/h1-4,8H,5H2
• InChIKey: MVQVNTPHUGQQHK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: pyridin-3-ylmethanol
• IUPAC Traditional name: β pyridylcarbinol; pyridin-3-ylmethanol
• Synonyms: (Pyridin-3-yl)methanol; 3-(Hydroxymethyl)pyridine; 3-pyridylmethanol; ω-Hydroxy-3-picoline; 3-(Hydroxymethyl)pyridine; 3-Pyridyl carbinol; 3-Pyridinemethanol; Nicotinyl alcohol; 3-Pyridinemethanol; Pyridin-3-Ylmethanol; 3-Pyridylcarbinol; 3-Pyridinemethanol; Nicotinyl alcohol; ω-羟基-3-皮考啉; 3-(羟甲基)吡啶; 吡啶-3-甲醇; 3-吡啶甲醇; 吡啶-3-甲醇

Database IDs

• CAS Number: 100-55-0
• EC Number: 202-864-6
• MDL Number: MFCD00006407
• Beilstein Number: 107851
• Merck Index: 146527
• PubChem SID: 160967203; 24898789; 46507177
• PubChem CID: 7510
• ATC CODE: C04AC02; C10AD05
• Chemspider ID: 7229
• Wikipedia Title: Nicotinyl_alcohol

CALCULATED PROPERTIES

JChem

• Acid pKa: 14.690153
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07215462
• LogD (pH = 7.4): -0.012605197
• Log P: -0.011776378
• Molar Refractivity: 30.717 cm^3
• Polarizability: 11.881738 Å^3
• Polar Surface Area: 33.12 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: -0.13
• LOG S: 0.46
• Solubility (Water): 3.12e+02 g/l

PROPERTIES

Physical Property

• Apperance: clear light yellow liquid (clear)
• Melting Point: -7°C; -8 to -6°C
• Boiling Point: 154 °C/28 mmHg(lit.); 154°C/28mm; 259°C
• Flash Point: >110°C; 110 °C; 149°C(300°F); 230 °F
• Density: 1.12 g/ml; 1.124 g/mL at 25 °C(lit.); 1.130; 1.134
• Refractive Index: 1.5450; n20/D 1.545; n20/D 1.545(lit.)

Safety Information

• Storage Warning: Hygroscopic; Irritant/Hygroscopic/Store under Argon
• RTECS: UT4690000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 是
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (GC); 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H7NO

DETAILS

MP Biomedicals - 02157473

(3-Pyridylcarbinol; 3-Pyridinemethanol)
1 ml = approx. 1.12 g

DrugBank - DB04145

• Drug Groups: experimental
• Description: A direct-acting peripheral vasodilator that causes flushing and may decrease blood pressure. It is used in vasospasm and threatened gangrene. [PubChem]

Sigma Aldrich - P66807

Packaging
5, 100 g in glass bottle

REFERENCES

• 3-Picolyl esters can be prepared by carbodiimide coupling and have been used for protection of the side chain carboxyl groups of aspartic and glutamic acids in peptide synthesis: J. Org. Chem., 53, 5386 (1988). See Appendix 6.