CAS 116834-64-1 4-(Quinoline-8-sulfonamido)benzoic acid (HCID 776645)

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Basic information

CAS: 116834-64-1
Standard SMILES: O=C(O)c1ccc(NS(=O)(=O)c2cccc3cccnc23)cc1
InChIKey: NBQVTLMGAPBCJA-UHFFFAOYSA-N
Molecular formula: C16H12N2O4S
Average molar mass: 328.3 g/mol
Monoisotopic mass: 328.05177804

Names & identifiers

Preferred name: 4-(Quinoline-8-sulfonamido)benzoic acid
IUPAC: 4-(quinolin-8-ylsulfonylamino)benzoic acid
English name: 4-[(8-QUINOLINYLSULFONYL)AMINO]BENZOIC ACID
Molecular formula: C16H12N2O4S
Molecular weight: 328.34

Names & synonyms

4-(quinoline-8-sulfonamido)benzoic acid116834-64-1DTXSID10354581RefChem:289446DTXCID803056414-[(8-quinolinylsulfonyl)amino]benzoic acid4-(quinolin-8-ylsulfonylamino)benzoic acidMFCD006012294-(8-quinolinylsulfonylamino)benzoic acidBenzoicacid, 4-[(8-quinolinylsulfonyl)amino]-SMR000097466Mitapivat Impurity N37

Show more names

SKL5654-(8-Quinolinylsulfonylamino)benzoicacid,96%

CBMicro_030879ChemDiv2_005007Cambridge id 5760668Benzoic acid, 4-[(8-quinolinylsulfonyl)amino]-Oprea1_349787Oprea1_460369MLS000120621SCHEMBL2702246

Database identifiers

CAS: 116834-64-1
PubChem CID: 776645
DTXSID: DTXSID10354581
ChEMBL: CHEMBL1608185
EC Number: 979-636-4

Properties

Computed structural properties

XLogP: 1.3
Topological polar surface area: 105 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 6
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 523

Physicochemical properties

Melting point: 260 · 260-269℃
Boiling point: 585.1 · 585.1±56.0 °C(Predicted)
Density: 1.503 · 1.503±0.06 g/cm3(Predicted)
pka: 4 · 4.00±0.10(Predicted)
CAS DataBase Reference: 116834 · 116834-64-1
Symbol(GHS): 7 · GHS07
Signal word: Warning
Hazard statements: 315 · H315-H319-H335
Precautionary statements: 261 · P261-P280a-P304+P340-P305+P351+P338-P405-P501a

Safety & regulation

GHS classification

GHS Classification · 5 items

Warning

H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]；H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]；H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]

P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)

The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.