Chemical identity

Acenocoumarol 7-Hydroxy Impurity

CAS 64180-12-7 · C19H15NO7

01Identity

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

Lazychem IDLC-04690
PubChem CID57369793
NameAcenocoumarol 7-Hydroxy Impurity
CAS RN64180-12-7
Molecular formulaC19H15NO7
Molecular weight369.32
IUPAC name4,7-Dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-1-benzopyran-2-one
InChIKeyJTCREUDLEYTCAB-UHFFFAOYSA-N

02Structure identifiers

2D structurePubChem CID 57369793
2D structure: Acenocoumarol 7-Hydroxy Impurity, CAS 64180-12-7
Structure of Acenocoumarol 7-Hydroxy Impurity (CAS 64180-12-7). LazyChem record. Source identity: PubChem CID 57369793. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC19H15NO7
InChIKeyJTCREUDLEYTCAB-UHFFFAOYSA-N
Ring count3
Defined stereocentres0
Unassigned stereocentres1
SMILESCC(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])C2=C(C3=C(C=C(C=C3)O)OC2=O)O
InChIInChI=1S/C19H15NO7/c1-10(21)8-15(11-2-4-12(5-3-11)20(25)26)17-18(23)14-7-6-13(22)9-16(14)27-19(17)24/h2-7,9,15,22-23H,8H2,1H3

03Stereochemistry

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

Defined stereocentres02D structure
Unassigned stereocentres12D structure
Assignment statusUnassignedExact published identity
Tetrahedral upper bound≤ 2Before 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 64180-12-7 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 64180-12-7 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Acenocoumarol

View API and impurity family

Other names

  • rac 7-Hydroxy Acenocoumarol
  • 4,7-DIHYDROXY-3-[1-(4-NITROPHENYL)-3-OXOBUTYL]CHROMEN-2-ONE
  • 4,7-Dihydroxy-3-[1-(4-nitrophenyl)-3-oxobutyl]-2H-chromen-2-one
  • DB-218582

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