The 3-(1-Hydroxyethyl)pyridine, with the CAS registry number 4754-27-2, is also known as Methyl-3-pyridylcarbinol. Its EINECS registry number is 225-280-3. This chemical's molecular formula is C7H9NO and molecular weight is 123.15. What's more, its IUPAC name is 1-Pyridin-3-ylethanol and systematic name is called 1-(Pyridin-3-yl)ethanol.
Physical properties about 3-(1-Hydroxyethyl)pyridine are: (1) ACD/LogP: -0.11; (2) # of Rule of 5 Violations: 0; (3) ACD/LogD (pH 5.5): -0.21; (4) ACD/LogD (pH 7.4): -0.11; (5) ACD/BCF (pH 5.5): 1; (6) ACD/BCF (pH 7.4): 1; (7) ACD/KOC (pH 5.5): 16.4; (8) ACD/KOC (pH 7.4): 20.68; (9) #H bond acceptors: 2; (10) #H bond donors: 1; (11) #Freely Rotating Bonds: 2; (12) Polar Surface Area: 22.12 Å2; (13) Index of Refraction: 1.535; (14) Molar Refractivity: 35.43 cm3; (15) Molar Volume: 113.7 cm3; (16) Surface Tension: 44.3 dyne/cm; (17) Density: 1.082 g/cm3; (18) Flash Point: 98.7 °C; (19) Enthalpy of Vaporization: 50.35 kJ/mol; (20) Boiling Point: 239.6 °C at 760 mmHg; (21) Vapour Pressure: 0.0216 mmHg at 25 °C.
When you are dealing with this chemical, you should be very careful. This chemical is irritating and may cause inflammation to the skin or other mucous membranes. Therefore, you should be cautious about it.
You can still convert the following datas into molecular structure:
(1) SMILES: OC(c1cccnc1)C
(2) InChI: InChI=1/C7H9NO/c1-6(9)7-3-2-4-8-5-7/h2-6,9H,1H3
(3) InChIKey: QMDUEBURHKSKDG-UHFFFAOYAO
The toxicity data is as follows:
Organism |
Test Type |
Route |
Reported Dose (Normalized Dose) |
Effect |
Source |
mouse |
LD25 |
intraperitoneal |
239mg/kg (239mg/kg) |
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Journal of Pharmaceutical Sciences. Vol. 64, Pg. 528, 1975.
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