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Esmolol Impurity 2

CAT: 1596-AR-E10390-02Size: 25 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-E10390-02Size:25 Units
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
98903-90-3
Molecular Formula
C29H41NO8
Molecular Weight
531.65
API Name
Esmolol

Chemical Information

Benzenepropanoic acid, 4,4'-[[(1-methylethyl)imino]bis[(2-hydroxy-3,1-propanediyl)oxy]]bis-, dimethyl ester
CAS Number98903-90-3
PubChem CID139592807
IUPAC Namemethyl 3-[4-[2-hydroxy-3-[[2-hydroxy-3-[4-(3-methoxy-3-oxopropyl)phenoxy]propyl]-propan-2-ylamino]propoxy]phenyl]propanoate
Molecular FormulaC29H41NO8
Molecular Weight531.6
XLogP3.3
Topological Polar Surface Area115
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Heavy Atom Count38
Formal Charge0
Complexity607
SMILES
CC(C)N(CC(COC1=CC=C(C=C1)CCC(=O)OC)O)CC(COC2=CC=C(C=C2)CCC(=O)OC)O
InChI
InChI=1S/C29H41NO8/c1-21(2)30(17-24(31)19-37-26-11-5-22(6-12-26)9-15-28(33)35-3)18-25(32)20-38-27-13-7-23(8-14-27)10-16-29(34)36-4/h5-8,11-14,21,24-25,31-32H,9-10,15-20H2,1-4H3
InChIKey
ZPHQCQDKITXUPP-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Benzenepropanoic acid, 4,4'-[[(1-methylethyl)imino]bis[(2-hydroxy-3,1-propanediyl)oxy]]bis-, dimethyl ester
CAS: 98903-90-3
CID: 139592807
Formula: C29H41NO8
MW: 531.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight531.6
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count19
Exact Mass531.28321727
Monoisotopic Mass531.28321727
Topological Polar Surface Area115 Ų
Heavy Atom Count38
Formal Charge0
Complexity607
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count2
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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