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Noradrenaline (Norepinephrine) Impurity 39

CAT: 1299-RM-N151839-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-N151839-01Size:10 mg
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CAS Number
180890-43-1
Synonyms
4- (hydroxymethyl) cyclohexa-3,5-diene-1,2-dione
Molecular Formula
C7H6O3
Molecular Weight
138.12
Target Alternative Name
Noradrenaline
Product Name Synonym
4- (hydroxymethyl) cyclohexa-3,5-diene-1,2-dione

Chemical Information

4-(Hydroxymethyl)cyclohexa-3,5-diene-1,2-dione
CAS Number180890-43-1
PubChem CID85700059
IUPAC Name4-(hydroxymethyl)cyclohexa-3,5-diene-1,2-dione
Molecular FormulaC7H6O3
Molecular Weight138.12
XLogP-1
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Heavy Atom Count10
Formal Charge0
Complexity235
SMILES
C1=CC(=O)C(=O)C=C1CO
InChI
InChI=1S/C7H6O3/c8-4-5-1-2-6(9)7(10)3-5/h1-3,8H,4H2
InChIKey
HJFMBDLFTVSFFW-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 4-(Hydroxymethyl)cyclohexa-3,5-diene-1,2-dione
CAS: 180890-43-1
CID: 85700059
Formula: C7H6O3
MW: 138.12
Interactive 3D Structure
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View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight138.12
XLogP3-1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count1
Exact Mass138.031694049
Monoisotopic Mass138.031694049
Topological Polar Surface Area54.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity235
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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