6-Heptenoic acid,7-[3-bromo-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl]-3,5-dihydroxy-,methyl ester, (3R,5S,6E)-rel-
- Iupac Name:2-(trimethylazaniumyl)acetate
- CAS No.: 107-43-7
- Molecular Weight:117.14634
- Modify Date.: 2022-04-12 17:39
1. Names and Identifiers
- 1.1 Name
- 6-Heptenoic acid,7-[3-bromo-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl]-3,5-dihydroxy-,methyl ester, (3R,5S,6E)-rel-
- 1.2 Synonyms
7-(3-bromo-4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-pyrrol-1-yl)-3,5-dihydroxy-6-heptenoic acid methyl ester 7-Bbfp-mpdh methyl ester DTXSID401009851
- 1.3 CAS No.
- 107-43-7
- 1.4 CID
- 247
- 1.5 Molecular Formula
- C16H21ClN2O (isomer)
- 1.6 Inchi
- InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
- 1.7 InChkey
- KWIUHFFTVRNATP-UHFFFAOYSA-N
- 1.8 Canonical Smiles
- C[N+](C)(C)CC(=O)[O-]
- 1.9 Isomers Smiles
- C[N+](C)(C)CC(=O)[O-]
2. Properties
- 3.1 Density
- 0.889
- 3.1 Melting point
- 301℃
- 3.1 Boiling point
- 304.4°Cat760mmHg
- 3.1 Refractive index
- 1.4206 (estimate)
- 3.1 Flash Point
- °C
- 3.1 Vapour pressure
- 1.36X10-8 mm Hg at 25 °C (est)
- 3.1 Precise Quality
- 117.07900
- 3.1 PSA
- 40.13000
- 3.1 logP
- -1.55750
3. Safety and Handling
- 4.1 Risk Statements
- R20/21/22
- 4.1 Safety Statements
- S24/25
- 4.1 RIDADR
- 25kgs
- 4.1 WGK Germany
- 3
- 4.1 RTECS
- DS5900000
4. MSDS
2.Hazard identification
2.1 Classification of the substance or mixture
Not classified.
2.2 GHS label elements, including precautionary statements
Pictogram(s) | No symbol. |
Signal word | No signal word. |
Hazard statement(s) | none |
Precautionary statement(s) | |
Prevention | none |
Response | none |
Storage | none |
Disposal | none |
2.3 Other hazards which do not result in classification
none
5. Computational chemical data
- Molecular Weight: 117.14634g/mol
- Molecular Formula: C16H21ClN2O
- Compound Is Canonicalized: True
- XLogP3-AA: 0.5
- Exact Mass: 117.078978594
- Monoisotopic Mass: 117.078978594
- Complexity: 87.6
- Rotatable Bond Count: 1
- Hydrogen Bond Donor Count: 0
- Hydrogen Bond Acceptor Count: 2
- Topological Polar Surface Area: 40.1
- Heavy Atom Count: 8
- 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
- CACTVS Substructure Key Fingerprint: AAADccBiMAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAHgAAAAAAAADBgAQCCAMAAAAIAACQCAAAAAAAAAAAAACIAAACAAAAACAAAAAAAAAQAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==
6. Question & Answer
-
I was trying to make a 2 M " style="position: relative;" tabindex="0" id="MathJax-Element-2-Frame" class="MathJax" 2 M 2 M solution at pH 7.5 " style="position: relative;" tabindex="0" id="MathJax-Element-3-Frame" class="MathJax" pH 7.5 pH 7.5 of Betaine H C l " style="position: relative;" tabindex...
-
what is difference btw Betaine & Zwitterion, Both having positive and negative charge in a molecule. How to categorize Zwitterion and Betaine? or both are same.
-
It seems betaine HCl is often recommended for those suffering from "low stomach acid" -- which, as I understand, is having too high stomach pH for proper digestion (especially for proteolysis via pepsin). However, I have a few questions then -- though I'm not sure if my reasoning is correct here: U...
8. Realated Product Infomation
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124864-28-4
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144501-27-9
6-Heptenoic acid,7-[4,5-bis(4-fluorophenyl)-2-(1-methylethyl)-1H-imidazol-1-yl]-3,5-dihydroxy-,(3R,5S,6E)-rel-
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151105-96-3
(+\/-)-(E)-7-<2,3-bis(4-fluorophenyl)-5-(1-methylethyl)-1H-pyrrol-1-yl>-5-hydroxy-3-oxo-6-heptenoic acid methyl ester|(+\/-)-(E)-7-[2,3-bis(4-fluorophenyl)-5-(1-methylethyl)-1H-pyrrol-1-yl]-5-hydroxy-3- \noxo-6-heptenoic acid methyl ester
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118175-21-6
6-Heptenoic acid,7-[4-(4-fluorophenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-,monosodium salt, (3R,5S,6E)-rel-
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391681-63-3
6-Heptenoic acid,7-[4-(2-fluorophenyl)-2-(1-methylethyl)-3-quinolinyl]-3,5-dihydroxy-,monosodium salt, (3R,5S,6E)-rel-
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697233-02-6
6-Heptenoic acid, 3,5-dihydroxy-7-[2-(1-methylethyl)-4-phenyl-3-quinolinyl]-, ethyl ester, (3R,5S,6E)-rel-
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109083-30-9
6-Heptenoic acid,7-[1-(4-fluorophenyl)-4-(1-methylethyl)-2-phenyl-1H-imidazol-5-yl]-3,5-dihydroxy-,ethyl ester, (3R,5S,6E)-rel-