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Dopaquinone

CAT: 1299-RG-D151601-03Size: 50 mgDry Ice: NoHazardous: No
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CAT#:1299-RG-D151601-03Size:50 mg
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CAS Number
25520-73-4
Synonyms
(S) -2-amino-3- (3,4-dioxocyclohexa-1,5-dien-1-yl) propanoic acid
Molecular Formula
C9H9NO4
Molecular Weight
195.17
Product Name Synonym
(S) -2-amino-3- (3,4-dioxocyclohexa-1,5-dien-1-yl) propanoic acid

Chemical Information

(alphaS)-alpha-Amino-3,4-dioxo-1,5-cyclohexadiene-1-propanoic acid

L-dopaquinone is an L-phenylalanine derivative in which the phenyl group of L-phenylalanine is replaced by a 3,4-dioxocyclohexa-1,5-dien-1-yl group. It has a role as a mouse metabolite and a human metabolite. It is a member of 1,2-benzoquinones and a L-phenylalanine derivative. It is a tautomer of a L-dopaquinone zwitterion.

CAS Number25520-73-4
PubChem CID439316
IUPAC Name(2S)-2-amino-3-(3,4-dioxocyclohexa-1,5-dien-1-yl)propanoic acid
Molecular FormulaC9H9NO4
Molecular Weight195.17
XLogP-3.4
Topological Polar Surface Area97.5
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Heavy Atom Count14
Formal Charge0
Complexity354
SMILES
C1=CC(=O)C(=O)C=C1C[C@@H](C(=O)O)N
InChI
InChI=1S/C9H9NO4/c10-6(9(13)14)3-5-1-2-7(11)8(12)4-5/h1-2,4,6H,3,10H2,(H,13,14)/t6-/m0/s1
InChIKey
AHMIDUVKSGCHAU-LURJTMIESA-N
Chemical Structure
2D Structure
2D structure of (alphaS)-alpha-Amino-3,4-dioxo-1,5-cyclohexadiene-1-propanoic acid
CAS: 25520-73-4
CID: 439316
Formula: C9H9NO4
MW: 195.17
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight195.17
XLogP3-3.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count5
Rotatable Bond Count3
Exact Mass195.05315777
Monoisotopic Mass195.05315777
Topological Polar Surface Area97.5 Ų
Heavy Atom Count14
Formal Charge0
Complexity354
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
AR-D05982-01Dopaquinone
FD182618-01DL-Dopaquinone
TRC-D533860-25MGDopaquinone Lactone
AR-D07545-01D-Dopaquinone

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