Guidechem | China Chemical Manufacturers,suppliers,B2B Marketplace
Encyclop..
  • Products
  • Encyclopedia
  • Buy offers
  • Suppliers
Home> Encyclopedia >
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- structure
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- structure

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