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Dopamine 3-O-Sulfate

CAT: 0572-TRC-D533840-50MGSize: 50 mgDry Ice: NoHazardous: No
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CAT#:0572-TRC-D533840-50MGSize:50 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
51317-41-0
Synonyms
Pyrocatechol, 4-(2-aminoethyl)-, 2-(hydrogen sulfate) (7CI); Dopamine 3-O-sulfate; Dopamine 3-sulfate; Dopamine sulfate; [5-(2-Aminoethyl)-2-hydroxyphenyl]oxidanesulfonic acid; 1,2-Benzenediol, 4-(2-aminoethyl)-, 2-(hydrogen sulfate); Dopamine 3-O-Sulfate
Hazard Statement
Harmful if swallowed; UN number: UN3077; Packing Group: III
Purity
>95% (HPLC)
Smiles
NCCc1ccc(O)c(OS(=O)(=O)O)c1
Molecular Formula
C8 H11 N O5 S
Molecular Weight
233.24
InChI
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
Additionnal Information
IUPAC name: [5-(2-aminoethyl)-2-hydroxyphenyl] hydrogen sulfate
Shipping Conditions
Room Temperature
Storage Conditions
-20°C

Chemical Information

Dopamine 3-O-sulfate

Dopamine 3-O-sulfate is an aryl sulfate that is dopamine in which the phenolic hydrogen at position 3 has been replaced by a sulfo group. It has a role as a human urinary metabolite and a human blood serum metabolite. It is a member of phenols, an aryl sulfate and a primary amino compound. It is functionally related to a dopamine. It is a tautomer of a dopamine 3-O-sulfate zwitterion.

CAS Number51317-41-0
PubChem CID122136
IUPAC Name[5-(2-aminoethyl)-2-hydroxyphenyl] hydrogen sulfate
Molecular FormulaC8H11NO5S
Molecular Weight233.24
XLogP-3
Topological Polar Surface Area118
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Heavy Atom Count15
Formal Charge0
Complexity286
SMILES
C1=CC(=C(C=C1CCN)OS(=O)(=O)O)O
InChI
InChI=1S/C8H11NO5S/c9-4-3-6-1-2-7(10)8(5-6)14-15(11,12)13/h1-2,5,10H,3-4,9H2,(H,11,12,13)
InChIKey
NZKRYJGNYPYXJZ-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Dopamine 3-O-sulfate
CAS: 51317-41-0
CID: 122136
Formula: C8H11NO5S
MW: 233.24
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight233.24
XLogP3-3
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count6
Rotatable Bond Count4
Exact Mass233.03579362
Monoisotopic Mass233.03579362
Topological Polar Surface Area118 Ų
Heavy Atom Count15
Formal Charge0
Complexity286
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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