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Amlodipine mesylate monohydrate

CAT: 0931-T0231L2-01Size: 25 mgDry Ice: NoHazardous: No
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CAT#:0931-T0231L2-01Size:25 mg
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CAS Number
440358-84-9
Target
Others
Related Pathways
Others
Bioactivity
Amlodipine mesylate monohydrate is a salt of Amlodipine --- a medication used to lower blood pressure and prevent chest pain.
Smiles
O=C(OC)C1=C(NC(=C(C(=O)OCC)C1C=2C=CC=CC2Cl)COCCN)C.O=S(=O)(O)C.O
Molecular Formula
C21H31ClN2O9S
Molecular Weight
523
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Amlodipine mesylate monohydrate
CAS Number440358-84-9
PubChem CID9892976
IUPAC Name3-O-ethyl 5-O-methyl 2-(2-aminoethoxymethyl)-4-(2-chlorophenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate;methanesulfonic acid;hydrate
Molecular FormulaC21H31ClN2O9S
Molecular Weight523.0
Topological Polar Surface Area164
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity739
SMILES
CCOC(=O)C1=C(NC(=C(C1C2=CC=CC=C2Cl)C(=O)OC)C)COCCN.CS(=O)(=O)O.O
InChI
InChI=1S/C20H25ClN2O5.CH4O3S.H2O/c1-4-28-20(25)18-15(11-27-10-9-22)23-12(2)16(19(24)26-3)17(18)13-7-5-6-8-14(13)21;1-5(2,3)4;/h5-8,17,23H,4,9-11,22H2,1-3H3;1H3,(H,2,3,4);1H2
InChIKey
LGWOIMCQWJLZIT-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Amlodipine mesylate monohydrate
CAS: 440358-84-9
CID: 9892976
Formula: C21H31ClN2O9S
MW: 523.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight523.0
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count10
Exact Mass522.1438794
Monoisotopic Mass522.1438794
Topological Polar Surface Area164 Ų
Heavy Atom Count34
Formal Charge0
Complexity739
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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