n-[6-(dimethylamino)pyridin-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide structure

3D Mol Similar

n-[6-(dimethylamino)pyridin-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide

Iupac Name：dibromozinc

CAS No.：7699-45-8

Molecular Weight：225.217

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1. Names and Identifiers

1.1 Name: n-[6-(dimethylamino)pyridin-3-yl]-3-(3-methyl-1,2,4-oxadiazol-5-yl)piperidine-1-carboxamide
1.2 Synonyms: MCULE-7078115412 MOLPORT-020-144-933 Z1027835490

1.3 CAS No.: 7699-45-8

1.4 CID: 10421208

1.5 Molecular Formula: C₁₆H₂₁BrN₂O₃ (isomer)

1.6 Inchi: InChI=1S/2BrH.Zn/h2*1H;/q;;+2/p-2

1.7 InChkey: VNDYJBBGRKZCSX-UHFFFAOYSA-L

1.8 Canonical Smiles: [Zn+2].[Br-].[Br-]

1.9 Isomers Smiles: [Zn+2].[Br-].[Br-]

2. Properties

3.1 Melting point: 394℃

3.1 Refractive index: 1.5452

3.1 Precise Quality: 221.76600

3.1 PSA: 0

3.1 logP: 1.68870

3. Safety and Handling

4.1 Risk Statements: R34;R50

4.1 Safety Statements: S26;S29;S36/37/39;S45;S61

4.1 Packing Group: II

4.1 Hazard Class: 8

4.1 RIDADR: UN 3260

4.1 WGK Germany: 3

4.1 RTECS: ZH1150000

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Skin corrosion, Category 1B

Skin sensitization, Category 1

Hazardous to the aquatic environment, long-term (Chronic) - Category Chronic 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H302 Harmful if swallowed H314 Causes severe skin burns and eye damage H317 May cause an allergic skin reaction H411 Toxic to aquatic life with long lasting effects
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P260 Do not breathe dust/fume/gas/mist/vapours/spray. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P272 Contaminated work clothing should not be allowed out of the workplace. P273 Avoid release to the environment.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P301+P330+P331 IF SWALLOWED: Rinse mouth. Do NOT induce vomiting. P303+P361+P353 IF ON SKIN (or hair): Take off immediately all contaminated clothing. Rinse skin with water [or shower]. P363 Wash contaminated clothing before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing. P310 Immediately call a POISON CENTER/doctor/\u2026 P321 Specific treatment (see ... on this label). P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing. P302+P352 IF ON SKIN: Wash with plenty of water/... P333+P313 If skin irritation or rash occurs: Get medical advice/attention. P362+P364 Take off contaminated clothing and wash it before reuse. P391 Collect spillage.
Storage	P405 Store locked up.
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

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5. Computational chemical data

Molecular Weight：225.217g/mol
Molecular Formula：C_₁₆H_₂₁BrN_₂O_₃
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：223.76377
Monoisotopic Mass：221.76582
Complexity：0
Rotatable Bond Count：0
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：2
Topological Polar Surface Area：0
Heavy Atom Count：3
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：3

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