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Cas Database

Name	3-Pyridinethiol	EINECS	N/A
CAS No.	16133-26-9	Density	1.166 g/cm³
PSA	51.69000	LogP	1.37030
Solubility	N/A	Melting Point	78-80 °C(Solv: benzene (71-43-2); hexane (110-54-3))
Formula	C₅H₅NS	Boiling Point	194 °C at 760 mmHg
Molecular Weight	111.167	Flash Point	71.1 °C
Transport Information	N/A	Appearance	N/A
Safety		Risk Codes	N/A
Molecular Structure		Hazard Symbols	N/A
Synonyms	3-Mercaptopyridine;Pyridine-3-thiol;5-Mercaptopyridine;	Article Data	14

3-Pyridinethiol Synthetic route

: 1120-90-7
3-iodopyridine

: 16133-26-9
pyridine-3-thiol

Conditions

Conditions	Yield
With copper(l) iodide; thiourea; L-proline; sodium t-butanolate In dimethyl sulfoxide at 90℃; for 24h; Inert atmosphere;	90%

: 2-ethylhexyl 3-(3-pyridylthio)propionate

: 16133-26-9
pyridine-3-thiol

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at -78℃; for 1.5h;	30.4%

: 626-55-1
3-Bromopyridine

: 16133-26-9
pyridine-3-thiol

Conditions

Conditions	Yield
With propylene glycol; copper; potassium hydrosulfide at 175℃;
With sodium thiomethoxide In N,N-dimethyl-formamide for 4h; Heating;
With copper(ll) sulfate pentahydrate; ethane-1,2-dithiol; potassium hydroxide In water; dimethyl sulfoxide at 110℃; for 20h; Inert atmosphere;
Multi-step reaction with 2 steps 1: 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; tris-(dibenzylideneacetone)dipalladium(0); N-ethyl-N,N-diisopropylamine / 1,4-dioxane / 2 h / 100 °C 2: potassium tert-butylate / tetrahydrofuran / 1 h / -78 °C View Scheme
Multi-step reaction with 2 steps 1: tris-(dibenzylideneacetone)dipalladium(0); 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; N-ethyl-N,N-diisopropylamine / 1,4-dioxane / 2 h / 100 °C / Inert atmosphere 2: potassium tert-butylate / tetrahydrofuran / 1.5 h / -78 °C View Scheme

: 42899-76-3
pyridine-3-sulfonyl chloride hydrochloride

: 16133-26-9
pyridine-3-thiol

Conditions

Conditions	Yield
With hydrogenchloride; tin(ll) chloride at 70℃;

: 636-73-7
3-pyridinesulfonic acid

: 16133-26-9
pyridine-3-thiol

Conditions

Conditions	Yield
Yield given. Multistep reaction;

: 13511-89-2
3-(dimethylaminocarbonylthio)pyridine

: 16133-26-9
pyridine-3-thiol

Conditions

Conditions	Yield
Stage #1: 3-(dimethylaminocarbonylthio)pyridine With methanol; sodium for 2h; Reflux; Stage #2: In methanol at 20℃; pH=6; Acidic aqueous solution;
With methanol; sodium at 20℃; for 2h; Heating / reflux;

: C15H23NO2S

: 16133-26-9
pyridine-3-thiol

Conditions

Conditions	Yield
With potassium tert-butylate In tetrahydrofuran at -78℃; for 1h;	80 mg

: 16133-26-9
pyridine-3-thiol

: C39H44ClN9O8S2

: C44H48N10O8S3

Conditions

Conditions	Yield
Stage #1: pyridine-3-thiol With sodium methylate In methanol at 20℃; for 0.5h; Cooling with ice; Stage #2: C39H44ClN9O8S2 In N,N-dimethyl-formamide at 20℃; for 0.5h;	100%

: 16133-26-9
pyridine-3-thiol

: 112028-91-8
3-chloromethyl-7β-tert-butyloxycarbonylamino-3-cephem-4-carboxylic acid diphenylmethyl ester

: 288379-35-1
diphenylmethyl 7β-tert-butoxycarbonylamino-3-(3-pyridyl)thiomethyl-3-cephem-4-carboxylate

Conditions

Conditions	Yield
Stage #1: 3-chloromethyl-7β-tert-butyloxycarbonylamino-3-cephem-4-carboxylic acid diphenylmethyl ester With sodium iodide In N,N-dimethyl-formamide at 20℃; Substitution; Stage #2: pyridine-3-thiol In N,N-dimethyl-formamide Substitution;	99%

: 16133-26-9
pyridine-3-thiol

: 24367-50-8
3-(2-(pyridine-3-yl)disulfanyl)pyridine

Conditions

Conditions	Yield
With tetrachlorosilane; ammonium dichromate; silica gel at 80℃; for 0.0833333h;	95%
With sodium hydroxide; potassium hexacyanoferrate(III) In water at 20℃; for 0.25h;	82%
With oxygen at 60℃; for 12h;	38.4%
With oxygen at 60℃; for 12h;	38.4%

3-Pyridinethiol Specification

The 3-Pyridinethiol, with the CAS registry number 16133-26-9, is also known as 3-Mercaptopyridine. This chemical's molecular formula is C₅H₅NS and molecular weight is 111.16. What's more, its IUPAC name is pyridine-3-thiol.

Physical properties of 3-Pyridinethiol are: (1)ACD/LogP: 1.03; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -0.8; (4)ACD/LogD (pH 7.4): -1.06; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1.29; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 1; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 1; (12)Polar Surface Area: 38.19 Å²; (13)Index of Refraction: 1.598; (14)Molar Refractivity: 32.51 cm³; (15)Molar Volume: 95.2 cm³; (16)Polarizability: 12.89×10^-24cm³; (17)Surface Tension: 47.3 dyne/cm; (18)Density: 1.166 g/cm³; (19)Flash Point: 71.1 °C; (20)Enthalpy of Vaporization: 41.26 kJ/mol; (21)Boiling Point: 194 °C at 760 mmHg; (22)Vapour Pressure: 0.631 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Sc1cccnc1
(2)Std. InChI: InChI=1S/C5H5NS/c7-5-2-1-3-6-4-5/h1-4,7H
(3)Std. InChIKey: FFWJHVGUAKWTKW-UHFFFAOYSA-N

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	intraperitoneal	250mg/kg (250mg/kg)		European Journal of Medicinal Chemistry--Chimie Therapeutique. Vol. 18, Pg. 515, 1983.

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