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Bisoprolol-D5

CAT: 0572-TRC-B510502-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-B510502-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189881-87-5
Synonyms
1-[4-[[2-(1-Methylethoxy)ethoxy]methyl]phenoxy]-3-[(1-methylethyl)amino]-2-propanol-d5;
Hazard Statement
Harmful if swallowed
Smiles
CC(C)OCCOCC1=CC=C(OC([2H])([2H])C(O)([2H])C([2H])([2H])NC(C)C)C=C1
Molecular Formula
C18H26D5NO4
Molecular Weight
330.47
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Bisoprolol-d5
CAS Number1189881-87-5
PubChem CID46780839
IUPAC Name1,1,2,3,3-pentadeuterio-1-(propan-2-ylamino)-3-[4-(2-propan-2-yloxyethoxymethyl)phenoxy]propan-2-ol
Molecular FormulaC18H31NO4
Molecular Weight330.5
XLogP1.9
Topological Polar Surface Area60
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Heavy Atom Count23
Formal Charge0
Complexity278
SMILES
[2H]C([2H])(C([2H])(C([2H])([2H])OC1=CC=C(C=C1)COCCOC(C)C)O)NC(C)C
InChI
InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3/i11D2,13D2,17D
InChIKey
VHYCDWMUTMEGQY-FFNOJTKMSA-N
Chemical Structure
2D Structure
2D structure of Bisoprolol-d5
CAS: 1189881-87-5
CID: 46780839
Formula: C18H31NO4
MW: 330.5
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight330.5
XLogP31.9
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count12
Exact Mass330.25669220
Monoisotopic Mass330.25669220
Topological Polar Surface Area60 Ų
Heavy Atom Count23
Formal Charge0
Complexity278
Isotope Atom Count5
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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