CAS 15103-48-7 2-Pyridinesulfonic acid (HCID 94849)

Substructure search Find similar structures

Basic information

CAS: 15103-48-7
Standard SMILES: O=S(=O)(O)c1ccccn1
InChIKey: KZVLNAGYSAKYMG-UHFFFAOYSA-N
Molecular formula: C5H5NO3S
Average molar mass: 159.17 g/mol
Monoisotopic mass: 158.99901402

Names & identifiers

Preferred name: 2-Pyridinesulfonic acid
IUPAC: pyridine-2-sulfonic acid
English name: PYRIDINE-2-SULFONIC ACID
Molecular formula: C5H5NO3S
Molecular weight: 159.16

Names & synonyms

2-Pyridinesulfonic acidRefChem:483415628-400-6pyridine-2-sulfonic acid15103-48-7Pyridinesulfonic acidPyridine-2-sulfonicacidalpha-Pyridinesulfonic acidMFCD00234080Sulfopyridinpyroxsulam TP42-Pyridinesulfonic acid (8CI)(9CI)

Show more names

TAK438 Impurity 26Vonoprazan Impurity 372-PYRIDINESULPHONIC ACIDPyridine-2-sulfonicAcid>2-Pyridinesulfonic acid 97%Pyridine-2-sulfonic acid ,98%PYRIDINE-2-SULFONIC ACID ISO 9001：2015 REACH

pyridine, 2-sulpho-NSC 5081Vonoprazan Impurity 153pyridine-2-sulphonic acidBismethylbenzoxazolylstilbene437T6G8UUPKZVLNAGYSAKYMG-UHFFFAOYSA-NSC-5081

Database identifiers

CAS: 15103-48-7
PubChem CID: 94849
DTXSID: DTXSID00164696
UNII: 437T6G8UUP
EC Number: 628-400-6
Nikkaji: J1.013.969D

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 75.6 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 4
Rotatable bonds: 1
Heavy atoms: 10
Formal charge: 0
Complexity: 193

Physicochemical properties

Melting point: 244 · 244-249 °C
Density: 1.509 · 1.509±0.06 g/cm3(Predicted)
storage temp.: Inert atmosphere,Room Temperature
solubility: soluble in Chloroform, Dichloromethane, Ethyl Acetate
form: powder to crystal
pka: -2.92 · -2.92±0.18(Predicted)
color: White to Light yellow
Water Solubility: almost transparency
InChI: InChI=1S/C5H5NO3S/c7-10(8,9)5-3-1-2-4-6-5/h1-4H,(H,7,8,9)
InChIKey: KZVLNAGYSAKYMG-UHFFFAOYSA-N
SMILES: C1(S(O)(=O)=O)=NC=CC=C1
CAS DataBase Reference: 15103 · 15103-48-7(CAS DataBase Reference)
FDA UNII: 437 T6G8UUP · 437T6G8UUP
UNSPSC Code: 12352100 · 12352100
NACRES: 22 · NA.22
Symbol(GHS)

Safety & regulation

GHS classification

GHS Classification · 4 items

Danger

H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]

P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)

Aggregated GHS information provided per 42 reports by companies from 4 notifications to the ECHA C&L Inventory.

Hazard information

Hazard Classes and CategoriesSkin Corr. 1B (100%)

Safety data

PPE: Eyeshields, Faceshields, Gloves, type P3 (EN 143) respirator cartridges
wgk: 3
ridadr: UN 2585 8/PG 3
hs_code: 29333990
risk_code: 34
Signal word: Danger
Symbol(GHS): GHS05
hazard_code: C
safety_code: 26-36/37/39-45
hazard_class: 8
Storage Class: 8A - Combustible corrosive hazardous materials
packing_group: III
Hazard statements: H314
Limited Quantities: 5.0 kg (11 lbs) (solid)
Excepted Quantities: Max Inner Pack (30g or 30ml) and Max Outer Pack (1Kg or 1L)
Hazard Classifications: Eye Dam. 1Skin Corr. 1B

Chemistry & industry

Applications

UsesPYRIDINE-2-SULFONIC ACID is a by-product during the synthesis of 2-Pyridinesulfonyl Chloride (P991550), used for preparation of piperidine derivatives as tachykinin receptor antagonists.