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xylazole structure
xylazole structure

xylazole

Iupac Name:N-(2,6-dimethylphenyl)-1,3-thiazol-2-amine;hydrochloride
CAS No.: 123941-49-1
Molecular Weight:240.757
Modify Date.: 2022-12-09 00:26
1. Names and Identifiers
1.1 Name
xylazole
1.2 Synonyms

N-(2,6-Dimethylphenyl)-2-thiazolamine hydrochloride xylazole USP/EP/BP Xylazolehydrochloride USP/EP/BP

1.3 CAS No.
123941-49-1
1.4 CID
130075
1.5 Molecular Formula
C11H12N2S.ClH (isomer)
1.6 Inchi
HCHSCHUMEPRVGC-UHFFFAOYSA-N
1.7 InChkey
HCHSCHUMEPRVGC-UHFFFAOYSA-N
1.8 Canonical Smiles
Cl.CC1=CC=CC(C)=C1NC1=NC=CS1
1.9 Isomers Smiles
Cl.CC1=CC=CC(C)=C1NC1=NC=CS1
2. Properties
2.1 StorageTemp
under inert gas (nitrogen or Argon) at 2-8°C
3. Computational chemical data
  • Molecular Weight: 240.757g/mol
  • Molecular Formula: C11H12N2S.ClH
  • Compound Is Canonicalized: True
  • XLogP3-AA: null
  • Exact Mass: 240.0487973
  • Monoisotopic Mass: 240.0487973
  • Complexity: 176
  • Rotatable Bond Count: 2
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 3
  • Topological Polar Surface Area: 53.2
  • Heavy Atom Count: 15
  • Defined Atom Stereocenter Count: 0
  • Undefined Atom Stereocenter Count: 0
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Isotope Atom Count: 0
  • Covalently-Bonded Unit Count: 2
  • CACTVS Substructure Key Fingerprint: AAADccBzAABEAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAAABwAAAHAQQAAAADAjFWgS/0ZLIEAikAjRnZACC8KlxCjlJyAwYZIiIICLAmZGEIAhogAJIyCcQgEAOAAACAAACAAAAAAQAAAQAAAAAAAAAAA==
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