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Dehydro Ivabradine

CAT: 0572-TRC-D229135-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D229135-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1086026-31-4
Synonyms
2H-3-Benzazepin-2-one, 3-[3-[[[(7S)-3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3-dihydro-7,8-dimethoxy-; 3-[3-[[[(7S)-3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl]methylamino]propyl]-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one; 3-[3-[[[(7S)-3,4-Dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl]methyl](methyl)amino]propyl]-1,3-dihydro-7,8-dimethoxy-2H-3-benzazepin-2-one; Dehydro Ivabradine
Hazard Statement
Very toxic to aquatic life; UN number: UN3077; Packing Group: III
Smiles
COc1cc2CC(=O)N(CCCN(C)C[C@H]3Cc4cc(OC)c(OC)cc34)C=Cc2cc1OC
Molecular Formula
C27 H34 N2 O5
Molecular Weight
466.57
InChI
InChI=1S/C27H34N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h7,10,12-14,16,21H,6,8-9,11,15,17H2,1-5H3/t21-/m1/s1
Additionnal Information
IUPAC name: 3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
Shipping Conditions
Ice Packs
Storage Conditions
-86°C

Chemical Information

Dehydroivabradine
CAS Number1086026-31-4
PubChem CID16114796
IUPAC Name3-[3-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl-methylamino]propyl]-7,8-dimethoxy-1H-3-benzazepin-2-one
Molecular FormulaC27H34N2O5
Molecular Weight466.6
XLogP2.5
Topological Polar Surface Area60.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Heavy Atom Count34
Formal Charge0
Complexity703
SMILES
CN(CCCN1C=CC2=CC(=C(C=C2CC1=O)OC)OC)C[C@H]3CC4=CC(=C(C=C34)OC)OC
InChI
InChI=1S/C27H34N2O5/c1-28(17-21-11-20-14-25(33-4)26(34-5)16-22(20)21)8-6-9-29-10-7-18-12-23(31-2)24(32-3)13-19(18)15-27(29)30/h7,10,12-14,16,21H,6,8-9,11,15,17H2,1-5H3/t21-/m1/s1
InChIKey
AQSRHFYHXNSUAO-OAQYLSRUSA-N
Chemical Structure
2D Structure
2D structure of Dehydroivabradine
CAS: 1086026-31-4
CID: 16114796
Formula: C27H34N2O5
MW: 466.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight466.6
XLogP32.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count6
Rotatable Bond Count10
Exact Mass466.24677219
Monoisotopic Mass466.24677219
Topological Polar Surface Area60.5 Ų
Heavy Atom Count34
Formal Charge0
Complexity703
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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Alternative Products

CatalogName
VWC78701-01Dehydro ivabradine-d3
AR-I02023-01Dehydro Ivabradine Oxalate
AR-I02022-01Dehydro Ivabradine (Ivabradine IVA-3 Impurity)
RM-I220227-01Ivabradine Impurity S (Usp Rc Dehydro Ivabradine)
T63014-01Ivabradine
RM-I220281-01Ivabradine USP Rc Hydroxy Ivabradine
RM-I220248-01Ivabradine USP Rc Ivabradine Amine
RM-I220246-01Ivabradine USP Rc N-Desmethyl Ivabradine
RM-I220202-01Ivabradine USP Rc Ivabradine Open Ring
OR1039743Ivabradine metabolite N-Demethyl Ivabradine (hydrochloride)

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