Chemical identity

(R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethyl hydrogen sulfate

CAS 139183-81-6 · C9H13NO6S

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-14223
PubChem CID92016191
Name(R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethyl hydrogen sulfate
CAS RN139183-81-6
Molecular formulaC9H13NO6S
Molecular weight263.26 g/mol
IUPAC name(R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethyl hydrogen sulfate
InChIKeyCIMTYANHJMAKQX-VIFPVBQESA-N

02Structure identifiers

2D structurePubChem CID 92016191
Two-dimensional chemical structure of (R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethyl hydrogen sulfate, CAS 139183-81-6
Two-dimensional structure for the PubChem identity linked to this record. Confirm the identifiers before analytical use.

The parsed structure contains 1 ring, includes aromatic atoms, includes aliphatic carbon, has 1 defined stereocentre. These statements are calculated from the published structure string.

Defined stereocentres1
Unassigned stereocentres0
Ring count1
Secondary amines1
Tertiary amines0
N-methyl amine sites0
SMILESCNC[C@@H](C1=CC(=C(C=C1)O)O)OS(=O)(=O)O
InChINot listed
Formula from structureC9H13NO6S
Molecular weight from structure263.26 g/mol

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge and dash depiction is shown above.

Defined centres1Structure assigned
Unassigned centres0Structure unspecified
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04Possible N-nitroso structures

Shown for structural screening only. These candidates are not confirmed impurities, formation predictions or analytical findings.

Matched amine site1 candidate
Chemical structure of (R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethyl hydrogen sulfate with the matched amine site highlighted in amber
Amber identifies the screened atom and adjacent bonds.
Possible structure candidateUnverified identity
First calculated possible N-nitroso structure derived from (R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethyl hydrogen sulfate, with the new N-nitroso group highlighted in amber
The new N-N=O atoms and bonds are highlighted. No CAS number or compound name is assigned by this calculation.
Candidate 1Possible N-nitroso structural candidate
Calculated formula
C9H12N2O7S
Candidate SMILES
CN(C[C@H](OS(=O)(=O)O)c1ccc(O)c(O)c1)N=O

Interpretation: A structural alert alone does not establish that a nitrosamine forms. Evaluate nitrite sources, amine reagents, pH, temperature, process sequence, purge and analytical evidence.

05India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNO EXACT MATCH FOUNDCAS 139183-81-6 has no exact match in the reviewed published schedule.
SCOMETNO EXACT REVIEWED CAS MATCHCAS 139183-81-6 has no exact match in the reviewed SCOMET list.
Review date2026-08-01Recheck the current official instruments for the material, concentration, activity and date in question.

06Names and relationships

Associated parent compound

Epinephrine

View associated product family

Other names

  • Epinephrine Impurity 4 / (R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethyl hydrogen sulfate
  • (R)-1-(3,4-dihydroxyphenyl)-2-(methylamino)ethyl hydrogen sulfate
  • Adrenaline Inhouse Impurity 20
  • Epinephrine Impurity 4
  • 139183-81-6
  • 4-[(1R)-2-(Methylamino)-1-(sulfooxy)ethyl]-1,2-benzenediol
  • Adrenaline Impurity 88

Related records from the same parent family

07Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

08Sources