3D Mol Similar

1,1’-Dideoxygossylic Acid

Iupac Name：benzene-1,2,3-triol

CAS No.：87-66-1

Molecular Weight：126.11004

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1. Names and Identifiers

1.1 Name: 1,1’-Dideoxygossylic Acid
1.2 Synonyms: [2,2'-Binaphthalene]-8,8'-dicarboxylic acid, 6,6',7,7'-tetrahydroxy-3,3'-dimethyl-5,5'-bis(1-methylethyl)- -DideoxygossylicAcid

1.3 CAS No.: 87-66-1

1.4 CID: 1057

1.5 Molecular Formula: C₁₉H₂₅ClF₃N₃O₃ (isomer)

1.6 Inchi: InChI=1S/C6H6O3/c7-4-2-1-3-5(8)6(4)9/h1-3,7-9H

1.7 InChkey: WQGWDDDVZFFDIG-UHFFFAOYSA-N

1.8 Canonical Smiles: C1=CC(=C(C(=C1)O)O)O

1.9 Isomers Smiles: C1=CC(=C(C(=C1)O)O)O

2. Properties

3.1 Melting point: 131-135℃

3.1 Refractive index: n20/D 1.387

3.1 Vapour pressure: 10 mm Hg ( 167.7 °C)

3.1 Precise Quality: 126.03200

3.1 PSA: 60.69000

3.1 logP: 0.80340

3.1 pKa: 3.16±0.40(Predicted)

3. Safety and Handling

4.1 Symbol: GHS07;GHS08;

4.1 Signal Word: Warning

4.1 Risk Statements: R20/21/22;R52/53;R68

4.1 Safety Statements: S36/37;S61

4.1 Packing Group: III

4.1 Hazard Class: 6.1

4.1 Hazard Declaration: H302; H312; H332; H341; H412

4.1 RIDADR: UN 1814/2811

4.1 WGK Germany: 3

4.1 RTECS: UX2800000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

Germ cell mutagenicity, Category 2

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 3

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled H341 Suspected of causing genetic defects H412 Harmful to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area. P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P308+P313 IF exposed or concerned: Get medical advice/ attention.
Storage	P405 Store locked up.
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 Uses: 1,1’-Dideoxygossylic Acid are used for anti-HIV activity. 1,1’-Dideoxygossylic Acid and other related Dideoxygossypols are tested for their ability to inhibit the replication of HIV in vitro.

6. Computational chemical data

Molecular Weight：126.11004g/mol
Molecular Formula：C_₁₉H_₂₅ClF_₃N_₃O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：126.031694049
Monoisotopic Mass：126.031694049
Complexity：84.3
Rotatable Bond Count：0
Hydrogen Bond Donor Count：3
Hydrogen Bond Acceptor Count：3
Topological Polar Surface Area：60.7
Heavy Atom Count：9
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：1

7. Question & Answer

When air which contains the gases oxygen, nitrogen, carbon(iv) oxide, water vapour and rare gases is passed through alkaline pyrogallol and then over quicklime, the only gases left will be what? Dec 25 2021
Oxygen gets absorbed by alkaline pyrogallol. Both water vopour and carbon dioxide will get absorbed by quick lime forming calcium bicarbonate. CaO + H2O → Ca(OH)2 Ca(OH)2 + 2CO2 → Ca(HCO3)2 So the gases that are left are (1) nitrogen and (2) the rarer gases like argon, neon helium etc.
Why we make pyrogallol alkaline to absorb oxygen? [closed] Oct 19 2021
Because that makes them ⋯ − O X − " style="position: relative;" tabindex="0" id="MathJax-Element-4-Frame" class="MathJax" ? ? O X ? ? ? O X ? , which is even better for oxidation. See, this thing is just ready to give away two electrons and become the corresponding ...

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