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Home> Encyclopedia >   /  Agrochemical Intermediates  /  Pharmaceutical Intermediates  /  Organic Intermediate  /  Organic Intermediates  /  Laboratory Chemicals
ZINC49002346 structure
ZINC49002346 structure

ZINC49002346

Iupac Name:6-bromoimidazo[1,2-a]pyridine
CAS No.:6188-23-4
Molecular Weight:197.035
1. Names and Identifiers
1.1 Name
ZINC49002346
1.2 Synonyms

(4-methyl-2-(5-methyl-1-phenyl-1h-1,2,3-triazol-4-yl)thiazol-5-yl)(morpholino)methanone AKOS024483647 F3406-1033 MCULE-5050515191 MOLPORT-009-711-030 VU0621299-1

1.3 CAS No.
6188-23-4
1.4 CID
2795547
1.5 Molecular Formula
C15H17ClN2O4S (isomer)
1.6 Inchi
InChI=1S/C7H5BrN2/c8-6-1-2-7-9-3-4-10(7)5-6/h1-5H
1.7 InChkey
FXPMFQUOGYGTAM-UHFFFAOYSA-N
1.8 Canonical Smiles
C1=CC2=NC=CN2C=C1Br
1.9 Isomers Smiles
C1=CC2=NC=CN2C=C1Br
2. Properties
3.1 Melting point
76-78℃
3.1 Refractive index
1.688
3.1 Precise Quality
195.96400
3.1 PSA
17.30000
3.1 logP
2.09680
3. Safety and Handling
4.1 Risk Statements
R22;R36/37/38
4.1 Safety Statements
S22;S26;S36/37/39
4.1 Hazard Class
IRRITANT
4.1 WGK Germany
3
4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Not classified.

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H315 Causes skin irritation

H319 Causes serious eye irritation

H335 May cause respiratory irritation

Precautionary statement(s)
Prevention

none

Response

none

Storage

none

Disposal

none

2.3 Other hazards which do not result in classification

none

5. Computational chemical data
  • Molecular Weight:197.035g/mol
  • Molecular Formula:C15H17ClN2O4S
  • Compound Is Canonicalized:True
  • XLogP3-AA:2.5
  • Exact Mass:195.96361
  • Monoisotopic Mass:195.96361
  • Complexity:129
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:0
  • Hydrogen Bond Acceptor Count:1
  • Topological Polar Surface Area:17.3
  • Heavy Atom Count:10
  • 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:1
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