Sanpra Synthesis

CAS 136116-84-2

Chemistry, 2 End Use API, 7 Related Intermediates

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Also known as: 136116-84-2, Methanetricarboxylic acid, (5-benzoyl-1h-pyrrol-2-yl)-, triethyl ester, 2-benzoylpyrrole methanetricarboxylic acid 1,1,1-triethyl ester, (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylic acid triethyl ester, Triethyl(5-benzoylpyrrol-2-yl)methanetricarboxylate, Dtxsid60454085

Molecular Formula

C₂₁H₂₃NO₇

Molecular Weight

401.4 g/mol

InChI Key

OCRWZUNHMLTTST-UHFFFAOYSA-N

1 2D Structure

CAS 136116-84-2

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

triethyl (5-benzoyl-1H-pyrrol-2-yl)methanetricarboxylate

2.1.2 InChI

InChI=1S/C21H23NO7/c1-4-27-18(24)21(19(25)28-5-2,20(26)29-6-3)16-13-12-15(22-16)17(23)14-10-8-7-9-11-14/h7-13,22H,4-6H2,1-3H3

2.1.3 InChI Key

OCRWZUNHMLTTST-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CCOC(=O)C(C1=CC=C(N1)C(=O)C2=CC=CC=C2)(C(=O)OCC)C(=O)OCC

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 136116-84-2

2. Methanetricarboxylic Acid, (5-benzoyl-1h-pyrrol-2-yl)-, Triethyl Ester

3. 2-benzoylpyrrole Methanetricarboxylic Acid 1,1,1-triethyl Ester

4. (5-benzoyl-1h-pyrrol-2-yl)methanetricarboxylic Acid Triethyl Ester

5. Triethyl(5-benzoylpyrrol-2-yl)methanetricarboxylate

6. Dtxsid60454085

7. Zinc77272235

8. Akos022180942

9. Ft-0662491

10. Triethyl (5-benzoylpyrrol-2-yl)-methanetricarboxylate

11. 5-benzoyl-1h-pyrrol-2-ylmethanetricarboxylic Acid Triethyl Ester

12. Methanetricarboxylic Acid,(5-benzoyl-1h-pyrrol-2-yl)-,triethyl Ester

2.3 Create Date

2006-10-26

3 Chemical and Physical Properties

Molecular Formula	C₂₁H₂₃NO₇
Molecular Weight	401.4 g/mol
XLogP3	3.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	7
Rotatable Bond Count	12
Exact Mass	401.14745207 g/mol
Monoisotopic Mass	401.14745207 g/mol
Topological Polar Surface Area	112 Å²
Heavy Atom Count	29
Formal Charge	0
Complexity	567
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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5-Benzoyl-2,3-Dihydro-1H- Pyrrolizine-1-Carboxylic Acid

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CAS Number

74103-06-3

End Use API

Ketorolac Trometamol

About the Company

Sanpra Synthesis strongly believes that with its expertise and innovative pharmaceutical business backgro...

Sanpra Synthesis strongly believes that with its expertise and innovative pharmaceutical business background, it is aptly positioned for APIs and intermediates manufacturing and outsourcing for the global market. We also undertake custom synthesis and contract manufacturing. Setting up multiple c GMP-manufacturing facility and world-class R&D center located in Vizag APSEZ De-notified area with well connected to road, rail, and air enabling cargo movement to the nearest transport facility in commercial production from January 2020.

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