3D Mol Similar

ZINC49002346

Iupac Name：6-bromoimidazo[1,2-a]pyridine

CAS No.：6188-23-4

Molecular Weight：197.035

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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

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5. Computational chemical data

Molecular Weight：197.035g/mol
Molecular Formula：C_₁₅H_₁₇ClN_₂O_₄S
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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