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Mebeverine-d6 Hydrochloride

CAT: 0572-TRC-M202492-100MGSize: 100 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M202492-100MGSize:100 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1329647-20-2
Hazard Statement
No Data Available
Smiles
Cl.[2H]C([2H])([2H])Oc1ccc(cc1OC([2H])([2H])[2H])C(=O)OCCCCN(CC)C(C)Cc2ccc(OC)cc2
Molecular Formula
C25 D6 H29 N O5 . H Cl
Molecular Weight
472.047
InChI
InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H/i4D3,5D3;
Additionnal Information
IUPAC name: 4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate;hydrochloride
Shipping Conditions
Room Temperature

Chemical Information

Mebeverine (D6 Hydrochloride)
CAS Number1329647-20-2
PubChem CID71749915
IUPAC Name4-[ethyl-[1-(4-methoxyphenyl)propan-2-yl]amino]butyl 3,4-bis(trideuteriomethoxy)benzoate;hydrochloride
Molecular FormulaC25H36ClNO5
Molecular Weight472.0
Topological Polar Surface Area57.2
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Heavy Atom Count32
Formal Charge0
Complexity494
SMILES
[2H]C([2H])([2H])OC1=C(C=C(C=C1)C(=O)OCCCCN(CC)C(C)CC2=CC=C(C=C2)OC)OC([2H])([2H])[2H].Cl
InChI
InChI=1S/C25H35NO5.ClH/c1-6-26(19(2)17-20-9-12-22(28-3)13-10-20)15-7-8-16-31-25(27)21-11-14-23(29-4)24(18-21)30-5;/h9-14,18-19H,6-8,15-17H2,1-5H3;1H/i4D3,5D3;
InChIKey
PLGQWYOULXPJRE-FFPZBHEPSA-N
Chemical Structure
2D Structure
2D structure of Mebeverine (D6 Hydrochloride)
CAS: 1329647-20-2
CID: 71749915
Formula: C25H36ClNO5
MW: 472.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight472.0
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count14
Exact Mass471.2658614
Monoisotopic Mass471.2658614
Topological Polar Surface Area57.2 Ų
Heavy Atom Count32
Formal Charge0
Complexity494
Isotope Atom Count6
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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