Basic information
- CAS
3086-91-7- Standard SMILES
Nc1cc(Cl)c(S(N)(=O)=O)cc1C(=O)O- InChIKey
QQLJBZFXGDHSRU-UHFFFAOYSA-N- Molecular formula
- C7H7ClN2O4S
- Average molar mass
- 250.66 g/mol
- Monoisotopic mass
- 249.9815056
Overview
2-amino-4-chloro-5-sulfamoylbenzoic acid is a member of benzenes and a sulfonamide.
Names & identifiers
- Preferred name
- 4-Chloro-5-sulfamoylanthranilic acid
- IUPAC
- 2-amino-4-chloro-5-sulfamoylbenzoic acid
- English name
- FUROSEMIDE RELATED COMPOUND B (100 MG) (4-CHLORO-5-SULFAMOYLANTHRANILIC ACID)
- Molecular formula
- C7H7ClN2O4S
- Molecular weight
- 250.66
Names & synonyms
3086-91-74-Chloro-5-sulfamoylanthranilic acidSaluamineBenzoic acid, 2-amino-5-(aminosulfonyl)-4-chloro-CQE8131SF0DTXSID60184875RefChem:98472DTXCID00107366221-408-72-amino-4-chloro-5-sulfamoylbenzoic acidFurosemide EP impurity CDesfurylmethylfurosemide
Show more names
furosemide iMpurit CFurosemide Impurity CFurosemide impurity 03Furosemide impurities417Furosemide Impurity C(EP)FUROSEMIDE RELATED COMPOUNDFuroseMide Related CoMpound B
MFCD034236894-Chloro-5-sulfamoyl-anthranilic Acid2-amino-5-(aminosulfonyl)-4-chlorobenzoic acid2-Amino-5-(aminosulphonyl)-4-chlorobenzoic acid4-CHLORO-5-SULFAMYLANTHRANILIC ACIDSCHEMBL3040620CHEBI:143338ANTHRANILIC ACID, 4-CHLORO-5-SULFAMOYL-
Database identifiers
- CAS
3086-91-7- PubChem CID
Properties
Computed structural properties
- XLogP
- 0.5
- Topological polar surface area
- 132 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 15
- Formal charge
- 0
- Complexity
- 352
Experimental & physicochemical properties
DrugsPharmaceuticals -> Metabolite of Furosemide
Physicochemical properties
- Melting point
- 268 · 268-271C (dec.)
- Boiling point
- 549.2 · 549.2±60.0 °C(Predicted)
- Density
- 1.726 · 1.726±0.06 g/cm3(Predicted)
- storage temp.
- Refrigerator
- solubility
- DMSO (Slightly), Methanol (Slightly)
- pka
- 4.18 · 4.18±0.10(Predicted)
- color
- Pale Grey to Very Dark Beige
- Water Solubility
- 556 mg/L · 556mg/L(25 ºC)
- Major Application
- pharmaceutical
- InChI
- 1S/C7H7ClN2O4S/c8-4-2-5(9)3(7(11)12)1-6(4)15(10,13)14/h1-2H,9H2,(H,11,12)(H2,10,13,14)
- InChIKey
- QQLJBZFXGDHSRU-UHFFFAOYSA-N
- SMILES
- Nc1cc(Cl)c(cc1C(O)=O)S(N)(=O)=O
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (95.2%): Causes skin irritation [Warning Skin corrosion/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)
Aggregated GHS information provided per 42 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory InformationBenzoic acid, 2-amino-5-(aminosulfonyl)-4-chloro-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazard Classes and CategoriesSkin Irrit. 2 (95.2%)
Safety data
- wgk
- WGK 3
- hs_code
- 2935909550
- Signal word
- Warning
- Symbol(GHS)
- GHS09
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H411
- Hazard Classifications
- Aquatic Chronic 2
- Precautionary statements
- P273
Chemistry & industry
Pharmacology
Tissue LocationsKidney
Cellular LocationsCytoplasm
Applications
UsesA metabolite of Furosemide.
Suppliers87 total
国药集团化学试剂有限公司86-21-63210123 · [email protected]
上海策嵘生物科技有限公司[email protected]
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
成都超九八生物科技有限公司13348960310 13348960310 · [email protected]
艾吉析科技（上海）有限公司17717235263 · [email protected]
怀化元研达生物技术有限责任公司18711085600 · [email protected]
广州隽沐生物科技股份有限公司020-36607679; 13502246435 · [email protected]
普善实业（陕西）有限公司029-81310890 18165209495 · [email protected]
环生美森医药技术（山东）有限公司0531-88762217 18301471076 · [email protected]
广州隽唐科技有限公司020-36607679 13502246435 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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