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Flavoxate-d4 hydrochloride

CAT: 0926-PXB67843-01Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0926-PXB67843-01Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1189678-43-0
Smiles
C1CC1C2=CN=C (O2) C (=O) O
Molecular Formula
C24H26ClNO4
Molecular Weight
431.9 g/mol
Controlled
No

Chemical Information

Flavoxate-d4 Hydrochloride
CAS Number1189678-43-0
PubChem CID46781580
IUPAC Name(1,1,2,2-tetradeuterio-2-piperidin-1-ylethyl) 3-methyl-4-oxo-2-phenylchromene-8-carboxylate;hydrochloride
Molecular FormulaC24H26ClNO4
Molecular Weight431.9
Topological Polar Surface Area55.8
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Heavy Atom Count30
Formal Charge0
Complexity631
SMILES
[2H]C([2H])(C([2H])([2H])OC(=O)C1=CC=CC2=C1OC(=C(C2=O)C)C3=CC=CC=C3)N4CCCCC4.Cl
InChI
InChI=1S/C24H25NO4.ClH/c1-17-21(26)19-11-8-12-20(23(19)29-22(17)18-9-4-2-5-10-18)24(27)28-16-15-25-13-6-3-7-14-25;/h2,4-5,8-12H,3,6-7,13-16H2,1H3;1H/i15D2,16D2;
InChIKey
XOEVKNFZUQEERE-JWIOGAFXSA-N
Chemical Structure
2D Structure
2D structure of Flavoxate-d4 Hydrochloride
CAS: 1189678-43-0
CID: 46781580
Formula: C24H26ClNO4
MW: 431.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight431.9
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count5
Rotatable Bond Count6
Exact Mass431.1801430
Monoisotopic Mass431.1801430
Topological Polar Surface Area55.8 Ų
Heavy Atom Count30
Formal Charge0
Complexity631
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count2
Compound Is CanonicalizedYes

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HY-B0549AS-01Flavoxate-d4 (hydrochloride)
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