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Phenylephrine Impurity 22

CAT: 1299-RM-P141222-04Size: 100 mgDry Ice: NoHazardous: No
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CAT#:1299-RM-P141222-04Size:100 mg
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CAS Number
1217525-08-0
Synonyms
2-hydroxy-4- (((R) -2-hydroxy-2- (3-hydroxyphenyl) ethyl) (methyl) amino) -4-oxobutanoic acid
Molecular Formula
C13H17NO6
Molecular Weight
283.28
Target Alternative Name
Phenylephrine
Product Name Synonym
2-hydroxy-4- (((R) -2-hydroxy-2- (3-hydroxyphenyl) ethyl) (methyl) amino) -4-oxobutanoic acid

Chemical Information

2-Hydroxy-4-{[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)amino}-4-oxobutanoic acid
CAS Number1217525-08-0
PubChem CID45039451
IUPAC Name2-hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-4-oxobutanoic acid
Molecular FormulaC13H17NO6
Molecular Weight283.28
XLogP-0.9
Topological Polar Surface Area118
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Heavy Atom Count20
Formal Charge0
Complexity348
SMILES
CN(C[C@@H](C1=CC(=CC=C1)O)O)C(=O)CC(C(=O)O)O
InChI
InChI=1S/C13H17NO6/c1-14(12(18)6-10(16)13(19)20)7-11(17)8-3-2-4-9(15)5-8/h2-5,10-11,15-17H,6-7H2,1H3,(H,19,20)/t10?,11-/m0/s1
InChIKey
CMWKDGIRLPFQMB-DTIOYNMSSA-N
Chemical Structure
2D Structure
2D structure of 2-Hydroxy-4-{[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl](methyl)amino}-4-oxobutanoic acid
CAS: 1217525-08-0
CID: 45039451
Formula: C13H17NO6
MW: 283.28
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight283.28
XLogP3-0.9
Hydrogen Bond Donor Count4
Hydrogen Bond Acceptor Count6
Rotatable Bond Count6
Exact Mass283.10558726
Monoisotopic Mass283.10558726
Topological Polar Surface Area118 Ų
Heavy Atom Count20
Formal Charge0
Complexity348
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count1
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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