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Mibefradil Dihydrochloride

CAT: 0572-TRC-M341803-10MGSize: 10 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-M341803-10MGSize:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
116666-63-8
Hazard Statement
Harmful if swallowed
Smiles
Cl.Cl.COCC(=O)O[C@]1(CCN(C)CCCc2nc3ccccc3[nH]2)CCc4cc(F)ccc4[C@@H]1C(C)C
Molecular Formula
C29H38FN3O3 . 2HCl
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Mibefradil Dihydrochloride

See also: Mibefradil (has active moiety).

CAS Number116666-63-8
PubChem CID60662
IUPAC Name[(1S,2S)-2-[2-[3-(1H-benzimidazol-2-yl)propyl-methylamino]ethyl]-6-fluoro-1-propan-2-yl-3,4-dihydro-1H-naphthalen-2-yl] 2-methoxyacetate;dihydrochloride
Molecular FormulaC29H40Cl2FN3O3
Molecular Weight568.5
Topological Polar Surface Area67.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Heavy Atom Count38
Formal Charge0
Complexity709
SMILES
CC(C)[C@H]1C2=C(CC[C@@]1(CCN(C)CCCC3=NC4=CC=CC=C4N3)OC(=O)COC)C=C(C=C2)F.Cl.Cl
InChI
InChI=1S/C29H38FN3O3.2ClH/c1-20(2)28-23-12-11-22(30)18-21(23)13-14-29(28,36-27(34)19-35-4)15-17-33(3)16-7-10-26-31-24-8-5-6-9-25(24)32-26;;/h5-6,8-9,11-12,18,20,28H,7,10,13-17,19H2,1-4H3,(H,31,32);2*1H/t28-,29-;;/m0../s1
InChIKey
MTJLQTFHJIHXIX-GDUXWEAWSA-N
Chemical Structure
2D Structure
2D structure of Mibefradil Dihydrochloride
CAS: 116666-63-8
CID: 60662
Formula: C29H40Cl2FN3O3
MW: 568.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight568.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count12
Exact Mass567.2430757
Monoisotopic Mass567.2430757
Topological Polar Surface Area67.5 Ų
Heavy Atom Count38
Formal Charge0
Complexity709
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count3
Compound Is CanonicalizedYes

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Alternative Products

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MBS5753482Mibefradil dihydrochloride
HY-15553A-01Mibefradil (dihydrochloride)
A12482-25Mibefradil dihydrochloride 25mg
A12482-1Mibefradil dihydrochloride 1mg
T64151-01Mibefradil dihydrochloride hydrate
A12482-10Mibefradil dihydrochloride 10mg
A12482-5Mibefradil dihydrochloride 5mg
HY-15553BMibefradil (dihydrochloride hydrate)
A12482-50Mibefradil dihydrochloride 50mg

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