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CAS 1809403-05-1

CAS 1809403-05-1

Chemistry, 1 End Use API, 34 Related Intermediates

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Also known as: Canagliflozin monohydrate, B2l6aes9xq, Canagliflozin hydrate, 1809403-05-1, D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, hydrate (1:1), (1s)-, Mfcd28975933

Molecular Formula

C₂₄H₂₇FO₆S

Molecular Weight

462.5 g/mol

InChI Key

RCCZPUWDQVUJAB-FVYJGOGTSA-N

FDA UNII

B2L6AES9XQ

A glucoside-derived SODIUM-GLUCOSE TRANSPORTER 2 inhibitor that stimulates urinary excretion of glucose by suppressing renal glucose reabsorption. It is used to manage BLOOD GLUCOSE levels in patients with TYPE 2 DIABETES.

1 2D Structure

CAS 1809403-05-1

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

(2S,3R,4R,5S,6R)-2-[3-[[5-(4-fluorophenyl)thiophen-2-yl]methyl]-4-methylphenyl]-6-(hydroxymethyl)oxane-3,4,5-triol;hydrate

2.1.2 InChI

InChI=1S/C24H25FO5S.H2O/c1-13-2-3-15(24-23(29)22(28)21(27)19(12-26)30-24)10-16(13)11-18-8-9-20(31-18)14-4-6-17(25)7-5-14;/h2-10,19,21-24,26-29H,11-12H2,1H3;1H2/t19-,21-,22+,23-,24+;/m1./s1

2.1.3 InChI Key

RCCZPUWDQVUJAB-FVYJGOGTSA-N

2.1.4 Canonical SMILES

CC1=C(C=C(C=C1)C2C(C(C(C(O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O

2.1.5 Isomeric SMILES

CC1=C(C=C(C=C1)[C@H]2[C@@H]([C@H]([C@@H]([C@H](O2)CO)O)O)O)CC3=CC=C(S3)C4=CC=C(C=C4)F.O

2.2 Other Identifiers

2.2.1 UNII

B2L6AES9XQ

2.3 Synonyms

2.3.1 MeSH Synonyms

1. 1-(glucopyranosyl)-4-methyl-3-(5-(4-fluorophenyl)-2-thienylmethyl)benzene - T777973

2. Canagliflozin

3. Canagliflozin, Anhydrous

4. Invokana

2.3.2 Depositor-Supplied Synonyms

1. Canagliflozin Monohydrate

2. B2l6aes9xq

3. Canagliflozin Hydrate

4. 1809403-05-1

5. D-glucitol, 1,5-anhydro-1-c-(3-((5-(4-fluorophenyl)-2-thienyl)methyl)-4-methylphenyl)-, Hydrate (1:1), (1s)-

6. Mfcd28975933

7. Unii-b2l6aes9xq

8. Schembl322059

9. Chembl4594217

10. Jnj-28431754; Ta 7284

11. (2s,3r,4r,5s,6r)-2-(3-((5-(4-fluorophenyl)thiophen-2-yl)methyl)-4-methylphenyl)-6-(hydroxymethyl)tetrahydro-2h-pyran-3,4,5-triol Hemihydrate

2.4 Create Date

2012-11-30

3 Chemical and Physical Properties

Molecular Formula	C₂₄H₂₇FO₆S
Molecular Weight	462.5 g/mol
Hydrogen Bond Donor Count	5
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	462.15123791 g/mol
Monoisotopic Mass	462.15123791 g/mol
Topological Polar Surface Area	119 Å²
Heavy Atom Count	32
Formal Charge	0
Complexity	574
Isotope Atom Count	0
Defined Atom Stereocenter Count	5
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	2

4 Pharmacology and Biochemistry

4.1 MeSH Pharmacological Classification

Sodium-Glucose Transporter 2 Inhibitors

Compounds that inhibit SODIUM-GLUCOSE TRANSPORTER 2. They lower blood sugar by preventing the reabsorption of glucose by the kidney and are used in the treatment of TYPE 2 DIABETES MELLITUS. (See all compounds classified as Sodium-Glucose Transporter 2 Inhibitors.)

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Digital Content

2-(5-Bromo-2-methyl benzyl)-5-(4-fluorophenyl)thiophene

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CAS Number

1030825-20-7

End Use API

Canagliflozin

About the Company

Established in 2003 by G. Chandra Mouliswar Reddy, Virupaksha strives to supply the highest quality produ...

Established in 2003 by G. Chandra Mouliswar Reddy, Virupaksha strives to supply the highest quality products to its customers. In less than two decades, the Hyderabad-headquartered company has expanded from a single manufacturing unit to four units employing over 900 employees. Virupaksha’s four manufacturing units are located at Kazipally, Pashamylaram, Humnabad and Gandhi Nagar. Its manufacturing facility is FDA-approved. It now has a large customer base of over 300 customers and a presence in more than 100 countries.