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Phenylephrine Impurity 8; Adrenochrome

CAT: 1299-RM-P141208-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P141208-01Size:10 mg
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CAS Number
54-06-8
Synonyms
3-hydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indol-1-ium-6-olate compound with 3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione
Molecular Formula
C9H9NO3
Molecular Weight
179.17
Target Alternative Name
Phenylephrine
Product Name Synonym
3-hydroxy-1-methyl-5-oxo-3,5-dihydro-2H-indol-1-ium-6-olate compound with 3-hydroxy-1-methyl-2,3-dihydro-1H-indole-5,6-dione

Chemical Information

Adrenochrome

Adrenochrome is a member of indoles.

CAS Number54-06-8
PubChem CID5898
IUPAC Name3-hydroxy-1-methyl-2,3-dihydroindole-5,6-dione
Molecular FormulaC9H9NO3
Molecular Weight179.17
XLogP-1.3
Topological Polar Surface Area57.6
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Heavy Atom Count13
Formal Charge0
Complexity354
SMILES
CN1CC(C2=CC(=O)C(=O)C=C21)O
InChI
InChI=1S/C9H9NO3/c1-10-4-9(13)5-2-7(11)8(12)3-6(5)10/h2-3,9,13H,4H2,1H3
InChIKey
RPHLQSHHTJORHI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adrenochrome
CAS: 54-06-8
CID: 5898
Formula: C9H9NO3
MW: 179.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight179.17
XLogP3-1.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count4
Rotatable Bond Count0
Exact Mass179.058243149
Monoisotopic Mass179.058243149
Topological Polar Surface Area57.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity354
Isotope Atom Count0
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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