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Adrenalone

CAT: 0926-FA51364-04Size: 1 gDry Ice: NoHazardous: No
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CAT#:0926-FA51364-04Size:1 g
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CAS Number
99-45-6
Synonyms
1- (3,4-Dihydroxyphenyl) -2-methylamino-ethanone
MDL Number
MFCD00707523
Smiles
CNCC (=O) C1=CC (=C (C=C1) O) O
Molecular Formula
C9H11NO3
Molecular Weight
181.19 g/mol
Shipping Conditions
Cool Pack
Controlled
No

Chemical Information

Adrenalone

Adrenalone is an aromatic ketone.

CAS Number99-45-6
PubChem CID7436
IUPAC Name1-(3,4-dihydroxyphenyl)-2-(methylamino)ethanone
Molecular FormulaC9H11NO3
Molecular Weight181.19
XLogP0.5
Topological Polar Surface Area69.6
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Heavy Atom Count13
Formal Charge0
Complexity184
SMILES
CNCC(=O)C1=CC(=C(C=C1)O)O
InChI
InChI=1S/C9H11NO3/c1-10-5-9(13)6-2-3-7(11)8(12)4-6/h2-4,10-12H,5H2,1H3
InChIKey
PZMVOUYYNKPMSI-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Adrenalone
CAS: 99-45-6
CID: 7436
Formula: C9H11NO3
MW: 181.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight181.19
XLogP30.5
Hydrogen Bond Donor Count3
Hydrogen Bond Acceptor Count4
Rotatable Bond Count3
Exact Mass181.07389321
Monoisotopic Mass181.07389321
Topological Polar Surface Area69.6 Ų
Heavy Atom Count13
Formal Charge0
Complexity184
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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