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
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
5. Computational chemical data
- Molecular Weight: 501.477g/mol
- Molecular Formula: C10H14O3
- 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
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1-(2,4,6-Trichlorophenyl)-3-[3-[α-(2,4-di-tert-pentylphenoxy)butanoylamino]-4-butoxybenzoylamino]-2-pyrazolin-5-one
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1-(2,4,6-Trichlorophenyl)-3-[3-(2,4-di-tert-pentylphenoxy)acetamidobenzamido]-4-(4-methoxyphenyl)azo-2-pyrazolin-5-one
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27241-31-2
1-(2,4,6-Trichlorophenyl)-3-amino-pyrazolin-5-one
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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