Pyridin-3-sulfonsure

PYRIDINE-3-SULFONIC ACID · P3SA · Vonoprazan-9 · 3-PyridinesuL · Vonoprazan-064 · 3-sulfopyridine · beta-sulfopyridine · TAK438 Impurity 50

Identifikatoren & physikalische Daten

CAS No.	636-73-7
Summenformel	C5H5NO3S
Durchschnittliche Molmasse	159,17 g/mol
Monoisotopische Masse	158,99901402 g/mol
SMILES	O=S(=O)(O)c1cccnc1
InChIKey	DVECLMOWYVDJRM-UHFFFAOYSA-N
PubChem CID	69468
ChEMBL	CHEMBL4438353
EC No.	211-265-9
DTXSID	DTXSID60212980
Lokaler Name	Pyridin-3-sulfonsure

XLogP	-0,4
Polarare Oberfläche (TPSA)	75,6
H-Brücken-Donoren	1
H-Brücken-Akzeptoren	4
Frei drehbare Bindungen	1
Schwere Atome	10
Formalladung	0
Komplexität	193
Stoffklassen	Nitrogen Compounds -> Pyridines
Physical Description	White or yellow crystalline powder[Alfa Aesar MSDS]
Schmelzpunkt	>300 °C (lit.)
Dichte	1.7130
Brechungsindex	1.5480 (estimate)
Lagerbedingungen	Keep in dark place,Sealed in dry,Room Temperature
Aggregatzustand	Crystalline Powder
pKa (Säurekonstante)	-2.30±0.18(Predicted)
Farbe	White to almost white
Löslichkeit	soluble
BRN	120822
InChI	InChI=1S/C5H5NO3S/c7-10(8,9)5-2-1-3-6-4-5/h1-4H,(H,7,8,9)
InChIKey	DVECLMOWYVDJRM-UHFFFAOYSA-N
SMILES	C1=NC=CC=C1S(O)(=O)=O
CAS Datenbank	636-73-7(CAS DataBase Reference)

GHS-Einstufung	DangerH314 (51%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P261, P264, P264+P265, P271, P280, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P317, P319, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 149 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Regulatorische Informationen	Chemical: 3-Pyridinesulfonic acidPMN - indicates a commenced PMN (Pre-Manufacture Notices) substance.Status: Active Update: 14-12-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/34314Pyridine-3-sulphonic acid: Does not have an individual approval but may be used under an appropriate group standard
Gefahrenübersicht	Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS]
Hazard Classes and Categories	Skin Corr. 1B (51%)
Unerwünschte Wirkungen	Dermatotoxin - Skin burns.
Wassergefährdungsklasse (WGK)	3
TSCA-Inventar-Status	TSCA listed
UN-Transportnummer	UN 2585 8/PG 3
Zollcode	29333999
RTECS-Nr.	UT7920000
R-Sätze (R)	34-22
Gefahrensymbole	C
Sicherheitshinweise (S)	26-36/37/39-45-27
Gefahrenklasse	8Skin Corr. 1B
Verpackungsgruppe

3-Pyridinesulfonic acid can be used in the synthesis of reaction intermediates, such as silver 3-pyridinesulfonate and 3-pyridinesulfonyl chloride.