N-Methyl-N-[(betaR)-beta,3-dihydroxyphenethyl]-3-hydroxysuccinamidic acid
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Basic information
- CAS
830346-80-0- Standard SMILES
CN(C[C@H](O)c1cccc(O)c1)C(=O)C(O)CC(=O)O- InChIKey
IWWBJYCPXCCBTF-DTIOYNMSSA-N- Molecular formula
- C13H17NO6
- Average molar mass
- 283.28 g/mol
- Monoisotopic mass
- 283.10558726
Names & identifiers
- Preferred name
- N-Methyl-N-[(betaR)-beta,3-dihydroxyphenethyl]-3-hydroxysuccinamidic acid
- IUPAC
- 3-hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-4-oxobutanoic acid
- English name
- 3-Hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]MethylaMino]-4-oxo-butanoic Acid
- Molecular formula
- C13H17NO6
- Molecular weight
- 283.28
Names & synonyms
830346-80-0Phenylephrine Impurity 213-Hydroxy-4-(((R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl)(methyl)amino)-4-oxobutanoic acidN-Methyl-N-[(betaR)-beta,3-dihydroxyphenethyl]-3-hydroxysuccinamidic acid3-hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]-methylamino]-4-oxobutanoic acidstarbld0020702Phenylephrine Impurity 13IWWBJYCPXCCBTF-DTIOYNMSSA-NPhenylephrine Related CompoundPhenylephrine Impurity 31 (Mixture of Diastereomers)3-Hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]methylamino]-4-oxo-butanoic AcidButanoic acid, 3-hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]methylamino]-4-oxo-
Show more names
Phenylephrine Related Compound (3-Hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]methylamino]-4-oxo-butanoic Acid)
Database identifiers
- CAS
830346-80-0- PubChem CID
- 101425401
- Nikkaji
- J2.394.108B
Properties
Computed structural propertiesFilling in
- XLogP
- -0.9
- Topological polar surface area
- 118 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 6
- Heavy atoms
- 20
- Formal charge
- 0
- Complexity
- 348
Physicochemical properties
- Melting point
- 61 · 61-64°C
- Boiling point
- 601.1 · 601.1±55.0 °C(Predicted)
- Density
- 1.428 · 1.428±0.06 g/cm3(Predicted)
- storage temp.
- -20 °C · -20°C Freezer
- solubility
- DMSO, Methanol
- pka
- 4.51 · 4.51±0.10(Predicted)
- form
- Solid
- color
- Off-White
Chemistry & industry
Applications
Uses3-Hydroxy-4-[[(2R)-2-hydroxy-2-(3-hydroxyphenyl)ethyl]methylamino]-4-oxo-butanoic Acid is a reagent used to synthesize degradation products of Phenylephrine (P320635 Hydrochloride salt) in over-the-counter products.
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Compound notes
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