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Pentoxyverine Citrate

CAT: 0572-TRC-P276600-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-P276600-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
23142-01-0
Synonyms
Pentoxyverine hydrogen citrate; 2-[2-(Diethylamino)ethoxy]ethyl 1-phenylcyclopentanecarboxylate dihydrogen 2-hydroxypropane-1,2,3-tricarboxylate; Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester, 2-hydroxy-1,2,3-propanetricarboxylate (1:1); Cyclopentanecarboxylic acid, 1-phenyl-, 2-[2-(diethylamino)ethoxy]ethyl ester citrate (1:1) (8CI); Antees; Calnathal; Carbetane; Carbetapentane citrate; Cossym; Fustpentane; Germapect; Pencal; Pentoxyverine citrate; Sedotussin; Toclase; Tosnore; Tuclase; UCB 2543
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
CCN(CC)CCOCCOC(=O)C1(CCCC1)c2ccccc2.OC(=O)CC(O)(CC(=O)O)C(=O)O
Molecular Formula
C20 H31 N O3 . C6 H8 O7
Molecular Weight
525.59
InChI
InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
Additionnal Information
IUPAC name: 2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Carbetapentane Citrate

Carbetapentane citrate is a carbonyl compound.

CAS Number23142-01-0
PubChem CID90010
IUPAC Name2-[2-(diethylamino)ethoxy]ethyl 1-phenylcyclopentane-1-carboxylate;2-hydroxypropane-1,2,3-tricarboxylic acid
Molecular FormulaC26H39NO10
Molecular Weight525.6
Topological Polar Surface Area171
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Heavy Atom Count37
Formal Charge0
Complexity583
SMILES
CCN(CC)CCOCCOC(=O)C1(CCCC1)C2=CC=CC=C2.C(C(=O)O)C(CC(=O)O)(C(=O)O)O
InChI
InChI=1S/C20H31NO3.C6H8O7/c1-3-21(4-2)14-15-23-16-17-24-19(22)20(12-8-9-13-20)18-10-6-5-7-11-18;7-3(8)1-6(13,5(11)12)2-4(9)10/h5-7,10-11H,3-4,8-9,12-17H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKey
AKJDEXBCRLOVTH-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Carbetapentane Citrate
CAS: 23142-01-0
CID: 90010
Formula: C26H39NO10
MW: 525.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight525.6
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count11
Rotatable Bond Count16
Exact Mass525.25739644
Monoisotopic Mass525.25739644
Topological Polar Surface Area171 Ų
Heavy Atom Count37
Formal Charge0
Complexity583
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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