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Benidipine hydrochloride

CAT: 0862-GP1567-250mgSize: 250 mgDry Ice: NoHazardous: Yes
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CAT#:0862-GP1567-250mgSize:250 mg
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CAS Number
91599-74-5
UN Code
2811
MDL Number
MFCD00906929
HS Code
2933399990
Purity
98.00%
Molecular Formula
C28H32ClN3O6
Molecular Weight
542.02
Storage Conditions
+4°C
Hazardous Class
True

Chemical Information

Benidipine Hydrochloride

See also: Benidipine (has active moiety).

CAS Number91599-74-5
PubChem CID656667
IUPAC Name5-O-[(3R)-1-benzylpiperidin-3-yl] 3-O-methyl (4R)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3,5-dicarboxylate;hydrochloride
Molecular FormulaC28H32ClN3O6
Molecular Weight542.0
Topological Polar Surface Area114
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Heavy Atom Count38
Formal Charge0
Complexity933
SMILES
CC1=C([C@H](C(=C(N1)C)C(=O)O[C@@H]2CCCN(C2)CC3=CC=CC=C3)C4=CC(=CC=C4)[N+](=O)[O-])C(=O)OC.Cl
InChI
InChI=1S/C28H31N3O6.ClH/c1-18-24(27(32)36-3)26(21-11-7-12-22(15-21)31(34)35)25(19(2)29-18)28(33)37-23-13-8-14-30(17-23)16-20-9-5-4-6-10-20;/h4-7,9-12,15,23,26,29H,8,13-14,16-17H2,1-3H3;1H/t23-,26-;/m1./s1
InChIKey
KILKDKRQBYMKQX-MIPPOABVSA-N
Chemical Structure
2D Structure
2D structure of Benidipine Hydrochloride
CAS: 91599-74-5
CID: 656667
Formula: C28H32ClN3O6
MW: 542.0
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight542.0
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count8
Rotatable Bond Count8
Exact Mass541.1979634
Monoisotopic Mass541.1979634
Topological Polar Surface Area114 Ų
Heavy Atom Count38
Formal Charge0
Complexity933
Isotope Atom Count0
Defined Atom Stereocenter Count2
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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