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Acenocoumarol-d4

CAT: 0572-TRC-A130802-1MGSize: 1 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-A130802-1MGSize:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
1185071-64-0
Hazard Statement
Harmful if swallowed
Purity
>95% (HPLC)
Smiles
[2H]c1c([2H])c(c([2H])c([2H])c1C(CC(=O)C)C2=C(O)c3ccccc3OC2=O)[N+](=O)[O-]
Molecular Formula
C19 D4 H11 N O6
Molecular Weight
357.35
InChI
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/i6D,7D,8D,9D
Additionnal Information
IUPAC name: 4-hydroxy-3-[3-oxo-1-(2,3,5,6-tetradeuterio-4-nitrophenyl)butyl]chromen-2-one
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Acenocoumarol-d4
CAS Number1185071-64-0
PubChem CID126455953
IUPAC Name4-hydroxy-3-[3-oxo-1-(2,3,5,6-tetradeuterio-4-nitrophenyl)butyl]chromen-2-one
Molecular FormulaC19H15NO6
Molecular Weight357.3
XLogP2.5
Topological Polar Surface Area109
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count26
Formal Charge0
Complexity614
SMILES
[2H]C1=C(C(=C(C(=C1C(CC(=O)C)C2=C(C3=CC=CC=C3OC2=O)O)[2H])[2H])[N+](=O)[O-])[2H]
InChI
InChI=1S/C19H15NO6/c1-11(21)10-15(12-6-8-13(9-7-12)20(24)25)17-18(22)14-4-2-3-5-16(14)26-19(17)23/h2-9,15,22H,10H2,1H3/i6D,7D,8D,9D
InChIKey
VABCILAOYCMVPS-YKVCKAMESA-N
Chemical Structure
2D Structure
2D structure of Acenocoumarol-d4
CAS: 1185071-64-0
CID: 126455953
Formula: C19H15NO6
MW: 357.3
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight357.3
XLogP32.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass357.11504418
Monoisotopic Mass357.11504418
Topological Polar Surface Area109 Ų
Heavy Atom Count26
Formal Charge0
Complexity614
Isotope Atom Count4
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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