Kimia Biosciences

CAS 915095-99-7

Chemistry, 5 End Use API, 84 Related Intermediates

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Also known as: 915095-99-7, [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3s)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl acetate, Acetoxy empagliflozin, Schembl1714371, Amy18492, Zb1712

Molecular Formula

C₃₁H₃₅ClO₁₁

Molecular Weight

619.1 g/mol

InChI Key

IVTYEGRDCQLUJE-KTUPMIEBSA-N

1 2D Structure

CAS 915095-99-7

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

[(2R,3R,4R,5S,6S)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3S)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl acetate

2.1.2 InChI

InChI=1S/C31H35ClO11/c1-17(33)38-16-27-29(39-18(2)34)31(41-20(4)36)30(40-19(3)35)28(43-27)22-7-10-26(32)23(14-22)13-21-5-8-24(9-6-21)42-25-11-12-37-15-25/h5-10,14,25,27-31H,11-13,15-16H2,1-4H3/t25-,27+,28-,29+,30-,31-/m0/s1

2.1.3 InChI Key

IVTYEGRDCQLUJE-KTUPMIEBSA-N

2.1.4 Canonical SMILES

CC(=O)OCC1C(C(C(C(O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)OC4CCOC4)OC(=O)C)OC(=O)C)OC(=O)C

2.1.5 Isomeric SMILES

CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)C2=CC(=C(C=C2)Cl)CC3=CC=C(C=C3)O[C@H]4CCOC4)OC(=O)C)OC(=O)C)OC(=O)C

2.2 Synonyms

2.2.1 Depositor-Supplied Synonyms

1. 915095-99-7

2. [(2r,3r,4r,5s,6s)-3,4,5-triacetyloxy-6-[4-chloro-3-[[4-[(3s)-oxolan-3-yl]oxyphenyl]methyl]phenyl]oxan-2-yl]methyl Acetate

3. Acetoxy Empagliflozin

4. Schembl1714371

5. Amy18492

6. Zb1712

7. Bs-51344

8. F71486

9. (1s)-1,5-anhydro-1-c-[4-chloro-3-[[4-[[(3s)-tetrahydro-3-furanyl]oxy]phenyl]methyl]phenyl]-d-glucitol Tetraacetate

10. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-(((s)-te; Trahydrofuran-3-yl)oxy)benzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyl Triacetate

11. (2r,3r,4r,5s,6s)-2-(acetoxymethyl)-6-(4-chloro-3-(4-(((s)-tetrahydrofuran-3-yl)oxy)benzyl)phenyl)tetrahydro-2h-pyran-3,4,5-triyltriacetate

12. 1-[3-[4-[[(3s)-tetrahydrofuran-3-yl]oxy]benzyl]-4-chlorophenyl]-2-o,3-o,4-o,6-o-tetraacetyl-1-deoxy-beta-d-glucopyranose

2.3 Create Date

2012-08-20

3 Chemical and Physical Properties

Molecular Formula	C₃₁H₃₅ClO₁₁
Molecular Weight	619.1 g/mol
XLogP3	3.8
Hydrogen Bond Donor Count	0
Hydrogen Bond Acceptor Count	11
Rotatable Bond Count	14
Exact Mass	618.1867896 g/mol
Monoisotopic Mass	618.1867896 g/mol
Topological Polar Surface Area	133 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	967
Isotope Atom Count	0
Defined Atom Stereocenter Count	6
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	1

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4-(5-bromo-2-chloro-benzyl)-phenol

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CAS Number

864070-18-8

End Use API

Empagliflozin

About the Company

Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic se...

Kimia Biosciences, established in 1993, is focused on manufacturing bulk drugs for various therapeutic segments. With a strong emphasis on excellence and advanced technologies, Kimia aims to become a globally recognized company in both APIs and FDFs while upholding clean business practices. Kimia's state-of-the-art facilities at Village Bhondsi, Gurugram enable it to produce a wide range of APIs. Kimia also plans to establish its own facilities for lifestyle segments, adhering to international regulatory standards. Kimia aims to provide the best pharmaceutical products and support to consumers and healthcare professionals.

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