1-methoxy-2-nitro-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one
- Iupac Name:(1R,4S,5'S,6R,6'R,8R,10E,12S,13S,14E,16E,20R,21R,24S)-6'-[(2S)-butan-2-yl]-21,24-dihydroxy-12-[(2R,4S,5S,6S)-5-[(2S,4S,5S,6S)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-4-methoxy-6-methyloxan-2-yl]oxy-5',11,13,22-tetramethylspiro[3,7,19-trioxatetracyclo[15.6.1.14,8.020,24]pentacosa-10,14,16,22-tetraene-6,2'-oxane]-2-one
- CAS No.: 70288-86-7
- Molecular Weight:875.106
- Modify Date.: 2022-03-14 04:46
1. Names and Identifiers
- 1.1 Name
- 1-methoxy-2-nitro-8,9-dihydro-5H-benzo[7]annulen-6(7H)-one
- 1.2 Synonyms
1-Methoxy-2-nitro-5 1-Méthoxy-2-nitro-5 1-methoxy-2-nitro-5,7,8,9-tetrahydro-6H-benzo[7]annulen-6-one 6H-Benzocyclohepten MFCD30470932
- 1.3 CAS No.
- 70288-86-7
- 1.4 CID
- 6427057
- 1.5 Molecular Formula
- C3H8O3S2 (isomer)
- 1.6 Inchi
- InChI=1S/C48H74O14/c1-11-25(2)43-28(5)17-18-47(62-43)23-34-20-33(61-47)16-15-27(4)42(26(3)13-12-14-32-24-55-45-40(49)29(6)19-35(46(51)58-34)48(32,45)52)59-39-22-37(54-10)44(31(8)57-39)60-38-21-36(53-9)41(50)30(7)56-38/h12-15,19,25-26,28,30-31,33-45,49-50,52H,11,16-18,20-24H2,1-10H3/b13-12+,27-15+,32-14+/t25?,26?,28?,30-,31-,33?,34-,35-,36-,37-,38-,39-,40+,41?,42?,43?,44?,45?,47+,48?/m0/s1
- 1.7 InChkey
- AZSNMRSAGSSBNP-ZLRQRZFZSA-N
- 1.8 Canonical Smiles
- CCC(C)C1C(CCC2(O1)CC3CC(O2)CC=C(C(C(C=CC=C4COC5C4(C(C=C(C5O)C)C(=O)O3)O)C)OC6CC(C(C(O6)C)OC7CC(C(C(O7)C)O)OC)OC)C)C
- 1.9 Isomers Smiles
- CCC(C)C1C(CC[C@@]2(O1)C[C@@H]3CC(O2)C/C=C(/C(C(/C=C/C=C/4\COC5C4([C@@H](C=C([C@H]5O)C)C(=O)O3)O)C)O[C@H]6C[C@@H](C([C@@H](O6)C)O[C@H]7C[C@@H](C([C@@H](O7)C)O)OC)OC)\C)C
2. Properties
- 3.1 Density
- 1.3±0.1 g/cm3 (Predicted)
- 3.1 Melting point
- 155~157℃
- 3.1 Boiling point
- 480.8±45.0 °C at 760 mmHg (Predicted)
- 3.1 Precise Quality
- 874.50800
- 3.1 PSA
- 170.06000
- 3.1 logP
- 5.60140
3. Safety and Handling
- 4.1 Symbol
- GHS06;GHS08;
- 4.1 Signal Word
- DANGER
- 4.1 Risk Statements
- 61-25-36-36/38-22
- 4.1 Safety Statements
- 53-26-45-36
- 4.1 Packing Group
- II
- 4.1 Hazard Class
- 6.1(a)
- 4.1 Hazard Declaration
- H300; H351; H360D
- 4.1 RIDADR
- UN 2811 6.1/PG 2
- 4.1 Caution Statement
- Missing Phrase - N15.00950417
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- IH7891500
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Acute toxicity - Oral, Category 2
Acute toxicity - Dermal, Category 3
Hazardous to the aquatic environment, short-term (Acute) - Category Acute 1
2.2 GHS label elements, including precautionary statements
Pictogram(s) | |
Signal word | Danger |
Hazard statement(s) | H300 Fatal if swallowed H311 Toxic in contact with skin H400 Very toxic to aquatic life |
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. P273 Avoid release to the environment. |
Response | P301+P310 IF SWALLOWED: Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P361+P364 Take off immediately all contaminated clothing and wash it before reuse. P391 Collect spillage. |
Storage | P405 Store locked up. |
Disposal | P501 Dispose of contents/container to ... |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 875.106g/mol
- Molecular Formula: C3H8O3S2
- Compound Is Canonicalized: True
- XLogP3-AA: 4.1
- Exact Mass: 874.50785703
- Monoisotopic Mass: 874.50785703
- Complexity: 1680
- Rotatable Bond Count: 8
- Hydrogen Bond Donor Count: 3
- Hydrogen Bond Acceptor Count: 14
- Topological Polar Surface Area: 170
- Heavy Atom Count: 62
- Defined Atom Stereocenter Count: 10
- Undefined Atom Stereocenter Count: 10
- Defined Bond Stereocenter Count: 3
- Undefined Bond Stereocenter Count: 0
- Isotope Atom Count: 0
- Covalently-Bonded Unit Count: 1
- CACTVS Substructure Key Fingerprint: AAADcfB8PAAAAAAAAAAAAAAAAAAAASAAAAAkSJEiAAAAAEAAAAAAGgAACAAADVSwgAMCCAAABgCIAiDSCAAAAAAgAAAICAEAAAgZFBYAIQAiUAAF4AAPsAPK7OzOgAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
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The results of one very high-dose in vitro study and lots of anecdotal evidence got this hailed as another “wonder drug” but, like hydroxychloroquine, it’s gradually emerging that the conclusion will be “no use at all” and will be just as dangerous as HCQ. The fact that the manufacturer, Merck...
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Q: What are ivermectin tablets used for? A: They are used to kill worms in cows, horses and dogs Ivermectin tablets and injections are a veterinary drug used to kill worms and parasites in farm animals and large dogs Ivermectin does not work to kill viruses Ivermectin does not kill Covid-19 Ivermec...
8. Realated Product Infomation
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