Ivabradine Impurity 95

CAT: 1299-RM-I220295-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-I220295-01Size:10 mg

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CAS Number

1548677-76-4

Synonyms

(S) -N- ((3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl) methyl) formamide

Molecular Formula

C12H15NO3

Molecular Weight

221.26

Target Alternative Name

Ivabradine

Product Name Synonym

(S) -N- ((3,4-dimethoxybicyclo[4.2.0]octa-1,3,5-trien-7-yl) methyl) formamide

Chemical Information

Ivabradine Impurity 95

CAS Number	1548677-76-4
PubChem CID	177834354
IUPAC Name	N-[[(7S)-3,4-dimethoxy-7-bicyclo[4.2.0]octa-1,3,5-trienyl]methyl]formamide
Molecular Formula	C12H15NO3
Molecular Weight	221.25
XLogP	0.3
Topological Polar Surface Area	47.6
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Heavy Atom Count	16
Formal Charge	0
Complexity	246

SMILES

COC1=C(C=C2[C@H](CC2=C1)CNC=O)OC

InChI

InChI=1S/C12H15NO3/c1-15-11-4-8-3-9(6-13-7-14)10(8)5-12(11)16-2/h4-5,7,9H,3,6H2,1-2H3,(H,13,14)/t9-/m1/s1

InChIKey

BEQDJMMNDMABHN-SECBINFHSA-N

Chemical Structure

2D Structure

CAS: 1548677-76-4

CID: 177834354

Formula: C12H15NO3

MW: 221.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	221.25
XLogP3	0.3
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	4
Exact Mass	221.10519334
Monoisotopic Mass	221.10519334
Topological Polar Surface Area	47.6 Å²
Heavy Atom Count	16
Formal Charge	0
Complexity	246
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes