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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

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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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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

2.1 StorageTemp

3.Computational chemical data

4.Recommended Suppliers