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Ivabradine Impurity 100

CAT: 1299-RM-I220301-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-I220301-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
2247881-28-1
Synonyms
3- (3- (((3,4-dihydroxybicyclo[4.2.0]octa-1,3,5-trien-7-yl) methyl) (methyl) amino) propyl) -7,8-dimethoxy-1,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one
Molecular Formula
C25H32N2O5
Molecular Weight
440.54
Target Alternative Name
Ivabradine
Product Name Synonym
3- (3- (((3,4-dihydroxybicyclo[4.2.0]octa-1,3,5-trien-7-yl) methyl) (methyl) amino) propyl) -7,8-dimethoxy-1,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one

Chemical Information

3-(3-(((3,4-dihydroxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one
CAS Number2247881-28-1
PubChem CID177836309
IUPAC Name3-[3-[(3,4-dihydroxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl)methyl-methylamino]propyl]-7,8-dimethoxy-2,5-dihydro-1H-3-benzazepin-4-one
Molecular FormulaC25H32N2O5
Molecular Weight440.5
XLogP1.7
Topological Polar Surface Area82.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Heavy Atom Count32
Formal Charge0
Complexity633
SMILES
CN(CCCN1CCC2=CC(=C(C=C2CC1=O)OC)OC)CC3CC4=CC(=C(C=C34)O)O
InChI
InChI=1S/C25H32N2O5/c1-26(15-19-9-18-10-21(28)22(29)14-20(18)19)6-4-7-27-8-5-16-11-23(31-2)24(32-3)12-17(16)13-25(27)30/h10-12,14,19,28-29H,4-9,13,15H2,1-3H3
InChIKey
PBVNBIHWHPJWIL-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-(3-(((3,4-dihydroxybicyclo[4.2.0]octa-1,3,5-trien-7-yl)methyl)(methyl)amino)propyl)-7,8-dimethoxy-1,3,4,5-tetrahydro-2H-benzo[d]azepin-2-one
CAS: 2247881-28-1
CID: 177836309
Formula: C25H32N2O5
MW: 440.5
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight440.5
XLogP31.7
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count6
Rotatable Bond Count8
Exact Mass440.23112213
Monoisotopic Mass440.23112213
Topological Polar Surface Area82.5 Ų
Heavy Atom Count32
Formal Charge0
Complexity633
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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