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

3D Mol Similar

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

Request For Quotation

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

View all

5. Computational chemical data

Molecular Weight: 117.14634g/mol
Molecular Formula: C_₁₆H_₂₁ClN_₂O
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

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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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