8-Hydroxyquinoline sulfate monohydrate structure

3D Mol Similar

8-Hydroxyquinoline sulfate monohydrate

: Iupac Name：quinolin-8-ol;sulfuric acid;hydrate; CAS No.: 207386-91-2; Molecular Weight：261.25; Modify Date.: 2022-12-13 17:15; Introduction:
yellow crystalline powder or lumps
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1. Names and Identifiers

: 1.1 Name; 8-Hydroxyquinoline sulfate monohydrate; 1.2 Synonyms; 8-HYDROXYQUINOLINE HEMISULFATE HEMIHYDRATE 8-HYDROXYQUINOLINE HEMISULFATE SALT HEMIHYDRATE 8-HYDROXYQUINOLINE SULPHATE MONOHYDRATE 8-Quinolinol hemisulfate 8-QUINOLINOL HEMISULFATE HEMIHYDRATE 8-QUINOLINOL HEMISULFATE SALT HEMIHYDRATE 8-Quinolinol sulfate (2:1) monohydrate 8-Quinolinol sulfate hydrate (1:1:1) 8-QUINOLINOL SULFATE MONOHYDRATE 8-Quinolinol, sulfate, hydrate (1:1:1) (salt) EINECS 205-137-1 MFCD00149610 OXINE SULFATE MONOHYDRATE Quinolin-8-ol sulfate hydrate (1:1:1); View all

1.3 CAS No.: 207386-91-2

1.4 CID: 2723812

1.5 EINECS(EC#): 677-811-7

1.6 Molecular Formula: C9H11NO6S (isomer)

1.7 Inchi: InChI=1S/C9H7NO.H2O4S.H2O/c11-8-5-1-3-7-4-2-6-10-9(7)8;1-5(2,3)4;/h1-6,11H;(H2,1,2,3,4);1H2

1.8 InChIkey: SJMNPMHTETVUOH-UHFFFAOYSA-N

1.9 Canonical Smiles: [H]O[H].OS(O)(=O)=O.OC1=C2N=CC=CC2=CC=C1

1.10 Isomers Smiles: C1=CC2=C(C(=C1)O)N=CC=C2.C1=CC2=C(C(=C1)O)N=CC=C2.O.OS(=O)(=O)O

2. Properties

2.1 Melting point: 176-179?°C(lit.)

2.1 Boiling point: 267°Cat760mmHg

2.1 Flash Point: 143.1°C

2.1 Precise Quality: 261.03100

2.1 PSA: 125.33000

2.1 logP: 2.30410

2.1 Solubility: H2O: soluble100mg/mL, clear to slightly hazy, yellow to orange

2.2 Appearance: Yellow Crystalline Powder or Lumps

2.3 Storage: Ambient temperatures.

2.4 Chemical Properties: yellow crystalline powder or lumps 8-Hydroxyquinoline sulfate monohydrateSupplier

2.5 Color/Form: Yellow

2.6 PH: 3.2 (H2O, 20℃)

2.7 Water Solubility: H2O: soluble 100mg/mL, clear to slightly hazy, yellow to orange

2.8 StorageTemp: Store below +30°C.

3. Safety and Handling

3.1 Symbol: GHS07

3.1 Hazard Codes: Xn

3.1 Signal Word: Warning

3.1 Risk Statements: 22

3.1 Safety Statements: 36

3.1 Hazard Declaration: H302

3.1 RIDADR: NONH for all modes of transport

3.1 Caution Statement: P264, P270, P301+P312, P330, P501

3.1 WGK Germany: 3

3.1 RTECS: VC8260000

3.1 Safety: Hazard Codes: Xn
Risk Statements: 22
R22:Harmful if swallowed.
Safety Statements: 36
S36:Wear suitable protective clothing.
WGK Germany: 3
RTECS: VC8260000

3.2 Specification: 8-Hydroxyquinoline sulfate monohydrate (CAS NO.207386-91-2) is also named as 8-Quinolinol, sulfate, hydrate (2:1:1) (salt) ; Quinolin-8-ol sulfate hydrate (2:1:1) ; 8-Hydroxyquinoline hemisulfate salt hemihydrate ; 8-Quinolinol hemisulfate ; 8-Quinolinol hemisulfate hemihydrate ; 8-Quinolinol sulfate (2:1) monohydrate . 8-Hydroxyquinoline sulfate monohydrate (CAS NO.207386-91-2) is yellow crystalline powder or lumps.

3.3 Toxicity: LD50 orally in Rabbit: 1200 mg/kg LD50 dermal Rat > 4000 mg/kg

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Other Information

5.0 Merck: 13,4869

5.1 BRN: 3760550

5.2 Chemical Properties: yellow crystalline powder or lumps

5.3 Uses: 8-Hydroxyquinoline Hemisulfate Salt Hemihydrate is a 20S proteasome inhibitor. It can be used in pharmacological activity and biological study of treatment of drug-resistant bacterial and fungal infections with metal chelating compounds such as clioquinol analogs and combination with other antibiotics in relation to β lactamase.

5.4 Biochem/physiol Actions: It is a potential copper ligand and is a tested effective proteasome inhibitor.

6. Computational chemical data

Molecular Weight: 261.25g/mol
Molecular Formula: C₉H₁₁NO₆S
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 406.08347209
Monoisotopic Mass: 406.08347209
Complexity: 219
Rotatable Bond Count: 0
Hydrogen Bond Donor Count: 5
Hydrogen Bond Acceptor Count: 9
Topological Polar Surface Area: 150
Heavy Atom Count: 28
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 0
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 4
CACTVS Substructure Key Fingerprint: AAADceB7OABAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACx/gAAHgAACAAADAzBngQ8xvIIEoCgAzRnRDSCgCAxYiAI2CA/bJgKJuLSkZOEcAhkwBHY2AeQwLAOAAABAAACEAAAAAIAAAQgAAAAAAAAAA==