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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TRIETHYL [5-BENZYLl-1H PYRROL-YL]METHANETRI CARBOXYLAT...

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CAS Number

136116-84-2

End Use API

Ketorolac Trometamol

About the Company

Vasista Group (Vasista Life Sciences Pvt Ltd., and Vasista Pharma Chem Pvt Ltd.,) wants to become one of ...

Vasista Group (Vasista Life Sciences Pvt Ltd., and Vasista Pharma Chem Pvt Ltd.,) wants to become one of the most preferred, innovative, trusted organization in Global Healthcare & Chemical Industry. Vasista is known for its kind of specialized products from initiation of the company and providing chemistry related services right from basic chemical entities to high quality Active Pharmaceutical Ingredients.

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Triethyl [5-benzyl-1H pyrrol-2yl] methane tri carboxyla...

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CAS Number

136116-84-2

End Use API

Ketorolac Trometamol

About the Company

VASUDHA PHARMA CHEM LIMITED was incorporated, as a public limited company under the Companies Act, 1956 i...

VASUDHA PHARMA CHEM LIMITED was incorporated, as a public limited company under the Companies Act, 1956 in 1994-95 at Hyderabad in the state of Telangana, India. The company is engaged in the manufacturing of Active Pharmaceutical Ingredients (APIs), Pharma Intermediates for catering to the Global market. Initially, the focus was on the development of cost effective processes for several intermediates related to piperidone & piperidine derivatives. By 2003-04, the company gained world class expertise and became the largest manufacturer of piperidone & piperidine derivatives in the world.

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