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Elvitegravir

CAT: 0572-TRC-E509000-25MGSize: 25 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-E509000-25MGSize:25 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
697761-98-1
Synonyms
3-Quinolinecarboxylic acid, 6-[(3-chloro-2-fluorophenyl)methyl]-1,4-dihydro-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-7-methoxy-4-oxo-; 1,4-Dihydro-6-(3-chloro-2-fluorobenzyl)-7-methoxy-1-[(1S)-1-(hydroxymethyl)-2-methylpropyl]-4-oxo-3-quinolinecarboxylic acid; 6-(3-Chloro-2-fluorobenzyl)-1-[(S)-1-hydroxymethyl-2-methylpropyl]-7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid; Elvitegravir; GS 9137; JTK 303
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
COc1cc2N(C=C(C(=O)O)C(=O)c2cc1Cc3cccc(Cl)c3F)[C@H](CO)C(C)C
Molecular Formula
C23 H23 Cl F N O5
Molecular Weight
447.88
InChI
InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
Additionnal Information
IUPAC name: 6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Elvitegravir

Elvitegravir is a quinolinemonocarboxylic acid that is 7-methoxy-4-oxo-1,4-dihydroquinoline-3-carboxylic acid substited at position 1 by a 1-hydroxy-3-methylbutan-2-yl group and at position 6 by a 3-chloro-2-fluorobenzyl group (the S-enantiomer). It is used in combination therapy for the treatment of HIV-1 infection. It has a role as a HIV-1 integrase inhibitor. It is a quinolone, a quinolinemonocarboxylic acid, an aromatic ether, an organofluorine compound and a member of monochlorobenzenes.

CAS Number697761-98-1
PubChem CID5277135
IUPAC Name6-[(3-chloro-2-fluorophenyl)methyl]-1-[(2S)-1-hydroxy-3-methylbutan-2-yl]-7-methoxy-4-oxoquinoline-3-carboxylic acid
Molecular FormulaC23H23ClFNO5
Molecular Weight447.9
XLogP5.3
Topological Polar Surface Area87.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Heavy Atom Count31
Formal Charge0
Complexity701
SMILES
CC(C)[C@@H](CO)N1C=C(C(=O)C2=C1C=C(C(=C2)CC3=C(C(=CC=C3)Cl)F)OC)C(=O)O
InChI
InChI=1S/C23H23ClFNO5/c1-12(2)19(11-27)26-10-16(23(29)30)22(28)15-8-14(20(31-3)9-18(15)26)7-13-5-4-6-17(24)21(13)25/h4-6,8-10,12,19,27H,7,11H2,1-3H3,(H,29,30)/t19-/m1/s1
InChIKey
JUZYLCPPVHEVSV-LJQANCHMSA-N
Chemical Structure
2D Structure
2D structure of Elvitegravir
CAS: 697761-98-1
CID: 5277135
Formula: C23H23ClFNO5
MW: 447.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight447.9
XLogP35.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count7
Rotatable Bond Count7
Exact Mass447.1248787
Monoisotopic Mass447.1248787
Topological Polar Surface Area87.1 Ų
Heavy Atom Count31
Formal Charge0
Complexity701
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
T2332-01Elvitegravir

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