Levodopa Impurity 8

CAT: 1299-RM-L041608-01Size: 10 mgDry Ice: NoHazardous: No

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CAT#:1299-RM-L041608-01Size:10 mg

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CAS Number

217657-34-6

Synonyms

(S) -2-amino-3- (3-hydroxy-4- (sulfooxy) phenyl) propanoic acid

Molecular Formula

C9H11NO7S

Molecular Weight

277.25

Target Alternative Name

Levodopa

Product Name Synonym

(S) -2-amino-3- (3-hydroxy-4- (sulfooxy) phenyl) propanoic acid

Chemical Information

L-DOPA-4'-Sulfate

CAS Number	217657-34-6
PubChem CID	54000177
IUPAC Name	(2S)-2-amino-3-(3-hydroxy-4-sulfooxyphenyl)propanoic acid
Molecular Formula	C9H11NO7S
Molecular Weight	277.25
XLogP	-3.3
Topological Polar Surface Area	156
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Heavy Atom Count	18
Formal Charge	0
Complexity	390

SMILES

C1=CC(=C(C=C1C[C@@H](C(=O)O)N)O)OS(=O)(=O)O

InChI

InChI=1S/C9H11NO7S/c10-6(9(12)13)3-5-1-2-8(7(11)4-5)17-18(14,15)16/h1-2,4,6,11H,3,10H2,(H,12,13)(H,14,15,16)/t6-/m0/s1

InChIKey

KKZVNIAHQBJWCU-LURJTMIESA-N

Chemical Structure

2D Structure

CAS: 217657-34-6

CID: 54000177

Formula: C9H11NO7S

MW: 277.25

Interactive 3D Structure

Loading 3D structure...

Computed Properties

Property	Value
Molecular Weight	277.25
XLogP3	-3.3
Hydrogen Bond Donor Count	4
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	5
Exact Mass	277.02562286
Monoisotopic Mass	277.02562286
Topological Polar Surface Area	156 Å²
Heavy Atom Count	18
Formal Charge	0
Complexity	390
Isotope Atom Count	0
Defined Atom Stereocenter Count	1
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes