N-[5-OXO-1-(2,4,6-TRICHLOROPHENYL)-2-PYRAZOLIN-3-YL]-3-[2-(2,4-DI-T-PENTYLPHENOXY)HEXANAMIDO]BENZAMIDE

Iupac Name：[2-(6-aminopurin-9-yl)ethoxymethyl-(2,2-dimethylpropanoyloxymethoxy)phosphoryl]oxymethyl 2,2-dimethylpropanoate

CAS No.: 142340-99-6

Molecular Weight：501.477

Modify Date.: 2022-02-11 10:00

Request For Quotation

1. Names and Identifiers

1.1 Name: N-[5-OXO-1-(2,4,6-TRICHLOROPHENYL)-2-PYRAZOLIN-3-YL]-3-[2-(2,4-DI-T-PENTYLPHENOXY)HEXANAMIDO]BENZAMIDE
1.2 Synonyms: 3-[[2-[2,4-bis(1,1-Dimethylpropyl)phenoxy]-1-oxohexyl] 3-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]hexanoylamino]-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4~{H}-pyrazol-3-yl]benzamide N-[5-OXO-1-(2,4,6-TRICHLOROPHENYL)-2-PYRAZOLIN-3-YL]-3-[2-(2,4-DI-T-PENTYLPHENOXY)HEXANAMIDO]BENZAMIDE

1.3 CAS No.: 142340-99-6

1.4 CID: 60871

1.5 Molecular Formula: C₁₀H₁₄O₃ (isomer)

1.6 Inchi: InChI=1S/C20H32N5O8P/c1-19(2,3)17(26)30-11-32-34(28,33-12-31-18(27)20(4,5)6)13-29-8-7-25-10-24-14-15(21)22-9-23-16(14)25/h9-10H,7-8,11-13H2,1-6H3,(H2,21,22,23)

1.7 InChkey: WOZSCQDILHKSGG-UHFFFAOYSA-N

1.8 Canonical Smiles: CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)(C)C

1.9 Isomers Smiles: CC(C)(C)C(=O)OCOP(=O)(COCCN1C=NC2=C(N=CN=C21)N)OCOC(=O)C(C)(C)C

2. Properties

3.1 Melting point: 98-102℃

3.1 Boiling point: 212.0±0.0 °C at 760 mmHg (Predicted)

3.1 Refractive index: 1.569

3.1 Vapour pressure: 2.52E-16mmHg at 25°C

3.1 Precise Quality: 501.19900

3.1 PSA: 176.79000

3.1 logP: 3.28370

3. Safety and Handling

4.1 Risk Statements: R20/21/22

4.1 Safety Statements: 36/37

4.1 WGK Germany: 3

4.1 RTECS: UA2459362

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Acute toxicity - Dermal, Category 4

Acute toxicity - Inhalation, Category 4

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Warning
Hazard statement(s)	H302 Harmful if swallowed H312 Harmful in contact with skin H332 Harmful if inhaled
Precautionary statement(s)
Prevention	P264 Wash ... thoroughly after handling. P270 Do not eat, drink or smoke when using this product. P280 Wear protective gloves/protective clothing/eye protection/face protection. P261 Avoid breathing dust/fume/gas/mist/vapours/spray. P271 Use only outdoors or in a well-ventilated area.
Response	P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell. P330 Rinse mouth. P302+P352 IF ON SKIN: Wash with plenty of water/... P312 Call a POISON CENTER/doctor/\u2026if you feel unwell. P321 Specific treatment (see ... on this label). P362+P364 Take off contaminated clothing and wash it before reuse. P304+P340 IF INHALED: Remove person to fresh air and keep comfortable for breathing.
Storage	none
Disposal	P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

View all

5. Computational chemical data

Molecular Weight: 501.477g/mol
Molecular Formula: C_₁₀H_₁₄O_₃
Compound Is Canonicalized: True
XLogP3-AA: null
Exact Mass: 501.19884999
Monoisotopic Mass: 501.19884999
Complexity: 706
Rotatable Bond Count: 15
Hydrogen Bond Donor Count: 1
Hydrogen Bond Acceptor Count: 12
Topological Polar Surface Area: 167
Heavy Atom Count: 34
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
CACTVS Substructure Key Fingerprint: AAADcfB7vAIAAAAAAAAAAAAAAAAAAWAAAAAsAAAAAAAAAFgB+AAAHggQACAADgjhlwcH+L9MFRCoQQbxbICAgC0REKABUCEoVBCSSABASEAVBAgIAALUACAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAAA==

7. Realated Product Infomation

31188-91-7 3-(2-(2,4-Di-tert-pentylphenoxy)acetamido)-N-(5-oxo-1-(2,4,6-trichlorophenyl)-2-pyrazolin-3-yl)benzamide

55992-75-1 1-(2,4,6-Trichlorophenyl)-3-[3-[α-(2,4-di-tert-pentylphenoxy)butanoylamino]-4-butoxybenzoylamino]-2-pyrazolin-5-one

55664-78-3 1-(2,4,6-Trichlorophenyl)-3-[3-(2,4-di-tert-pentylphenoxy)acetamidobenzamido]-4-(4-methoxyphenyl)azo-2-pyrazolin-5-one

27241-31-2 1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one

96177-29-6 1-(2,4,6-Trichlorophenyl)-3-octadecanoylamino-2-pyrazolin-5-one

85141-35-1 N-[4-Bromo-5-oxo-1-(2,4,6-trichlorophenyl)-2-pyrazolin-3-yl]acetamide

3392-37-8 Bis-(hexanamido)-sulfid

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