Chemical identity

(R,S)-rel-α-Amino-β-hydroxy-1,3-benzodioxole-5-propanoic Acid-13C2,15N Acetate Salt

CAS 88375-62-6 · C10H11NO5

01Identity

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

Lazychem IDLC-13590
PubChem CID12792641
Name(R,S)-rel-α-Amino-β-hydroxy-1,3-benzodioxole-5-propanoic Acid-13C2,15N Acetate Salt
CAS RN88375-62-6
Molecular formulaC10H11NO5
Molecular weight225.20 g/mol
IUPAC name(2S,3R)-2-amino-3-(benzo[d][1,3]dioxol-5-yl)-3-hydroxypropanoic acid
InChIKeyQNECLCOECOXTEW-DTWKUNHWSA-N

02Structure identifiers

2D structurePubChem CID 12792641
2D structure: (R,S)-rel-α-Amino-β-hydroxy-1,3-benzodioxole-5-propanoic Acid-13C2,15N Acetate Salt, CAS 88375-62-6
Structure of (R,S)-rel-α-Amino-β-hydroxy-1,3-benzodioxole-5-propanoic Acid-13C2,15N Acetate Salt (CAS 88375-62-6). LazyChem record. Source identity: PubChem CID 12792641. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC10H11NO5
InChIKeyQNECLCOECOXTEW-DTWKUNHWSA-N
Ring count2
Defined stereocentres2
Unassigned stereocentres0
SMILESC1OC2=C(O1)C=C(C=C2)[C@H]([C@@H](C(=O)O)N)O
InChIInChI=1S/C10H11NO5/c11-8(10(13)14)9(12)5-1-2-6-7(3-5)16-4-15-6/h1-3,8-9,12H,4,11H2,(H,13,14)/t8-,9+/m0/s1

03Stereochemistry

The published structure contains 2 defined and 0 unassigned tetrahedral stereocentres. The exact wedge-and-dash depiction is shown above.

Defined stereocentres22D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 4Before symmetry reduction

Published same-connectivity configurations

1 record

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.

No additional structure-linked configuration with the same connectivity is currently present in the LazyChem dataset.

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.

04India 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 / RCSNOT FOUND IN REVIEWED ENTRIESCAS 88375-62-6 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 88375-62-6 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Droxidopa

View API and impurity family

Other names

  • Droxidopa Impurity 13
  • (2S,3R)-2-Amino-3-(benzo[d][1,3]dioxol-5-yl)-3-hydroxypropanoic Acid
  • L-Threo-beta-(3,4-Methylenedioxyphenyl)serine
  • (alphaS,betaR)-alpha-Amino-beta-hydroxy-1,3-benzodioxole-5-propanoic Acid

Related records from the same parent family

06Documented 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.

07Sources