3-Pyridinesulfonic acid

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

식별자 및 물리적 특성

CAS No.	636-73-7
분자식	C5H5NO3S
평균 분자량	159.17 g/mol
단동위원소 질량	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

XLogP	-0.4
극성 표면적	75.6
수소 결합 공여자 수	1
수소 결합 수용자 수	4
회전 가능 결합 수	1
무거운 원자 수	10
형식 전하	0
복잡도	193
물질 분류	Nitrogen Compounds -> Pyridines
Physical Description	White or yellow crystalline powder[Alfa Aesar MSDS]
녹는점	>300 °C (lit.)
밀도	1.7130
굴절률	1.5480 (estimate)
저장 조건	Keep in dark place,Sealed in dry,Room Temperature
물리적 상태	결정성 분말
pKa(산도 계수)	-2.30±0.18(Predicted)
색상	흰색에서 거의 흰색
용해도	녹는
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

white to almost white crystalline powder

GHS 분류	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.
규제 정보	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
유해성 요약	Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Alfa Aesar MSDS]
Hazard Classes and Categories	Skin Corr. 1B (51%)
유해 작용	Dermatotoxin - Skin burns.
수질 위해 등급(WGK)	3
TSCA 등재 상태	TSCA listed
RTECS 번호	UT7920000
운송 번호(UN)	UN 2585 8/PG 3
관세 코드	29333999
위험 문구(R)	34-22
위험 표시	C
안전 문구(S)	26-36/37/39-45-27
포장분류	III
위험 등급	8Skin Corr. 1B
저장 분류	8A - Combustible corrosive hazardous materials

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