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Tolcapone-d4

CAT: 1596-AR-T02522-01Size: 10 UnitsDry Ice: NoHazardous: No
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CAT#:1596-AR-T02522-01Size:10 Units
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CAS Number
1246816-93-2
Synonyms
(3,4-dihydroxy-5-nitrophenyl) - (2,3,5,6-tetradeuterio-4-methylphenyl) methanone; (3,4-Dihydroxy-5-nitrophenyl) (4-methylphenyl-d4) methanone; Ro-40-7592-d4; Tasmar-d4
Molecular Formula
C14H7NO5D4
Molecular Weight
277.27
API Name
Tolcapone

Chemical Information

Tolcapone-d4
CAS Number1246816-93-2
PubChem CID71752606
IUPAC Name(3,4-dihydroxy-5-nitrophenyl)-(2,3,5,6-tetradeuterio-4-methylphenyl)methanone
Molecular FormulaC14H11NO5
Molecular Weight277.26
XLogP3.3
Topological Polar Surface Area103
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Heavy Atom Count20
Formal Charge0
Complexity372
SMILES
[2H]C1=C(C(=C(C(=C1C)[2H])[2H])C(=O)C2=CC(=C(C(=C2)O)O)[N+](=O)[O-])[2H]
InChI
InChI=1S/C14H11NO5/c1-8-2-4-9(5-3-8)13(17)10-6-11(15(19)20)14(18)12(16)7-10/h2-7,16,18H,1H3/i2D,3D,4D,5D
InChIKey
MIQPIUSUKVNLNT-QFFDRWTDSA-N
Chemical Structure
2D Structure
2D structure of Tolcapone-d4
CAS: 1246816-93-2
CID: 71752606
Formula: C14H11NO5
MW: 277.26
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight277.26
XLogP33.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count2
Exact Mass277.08882944
Monoisotopic Mass277.08882944
Topological Polar Surface Area103 Ų
Heavy Atom Count20
Formal Charge0
Complexity372
Isotope Atom Count4
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Related Products

CatalogName
AR-T02520-01Tolcapone
AR-T02525-01Tolcapone Related Compound A
AR-T02526-01O-sulphate Tolcapone
AR-T02528-01Tolcapone Impurity 3
AR-T02527-01Hydroxymethyl O-sulphate Tolcapone
AR-T02523-013-O-Methyl Tolcapone
AR-T02521-01Tolcapone 3-beta-D-Glucuronide
AR-C07091-01Chidamide-d4 (Tucidinostat-d4)
AR-S09773-01Sacubitrilat-d4 (LBQ657-d4)
AR-C01097-01Calcipotriol-d4 (Calcipotriene-d4)

Alternative Products

CatalogName
CS-O-07014Tolcapone-d4
TRC-M330892-2.5MG3-O-Methyl Tolcapone-d4
TRC-T535250-100MGTolcapone

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