ZINC61720111

Iupac Name：4-[4-[[4-chloro-3-(trifluoromethyl)phenyl]carbamoylamino]phenoxy]-N-
methylpyridine-2-carboxamide; 4-methylbenzenesulfonic acid

CAS No.：475207-59-1

Molecular Weight：637.02657

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1. Names and Identifiers

1.1 Name: ZINC61720111
1.2 Synonyms: 2-[3-(4-chlorophenyl)-6-oxo-1(6h)-pyridazinyl]-n~1~-isobutylacetamide 2-[3-(4-chlorophenyl)-6-oxopyridazin-1(6h)-yl]-n-(2-methylpropyl)acetamide 2-[3-(4-chlorophenyl)-6-oxopyridazin-1-yl]-n-(2-methylpropyl)acetamide AKOS005755466 BG00648583 MCULE-6702461918 MOLPORT-009-763-499 STL155265

1.3 CAS No.: 475207-59-1

1.4 CID: 406563

1.5 Molecular Formula: C₁₃H₁₉FN₂O (isomer)

1.6 Inchi: InChI=1S/C21H16ClF3N4O3.C7H8O3S/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-2-12(3-6-14)28-20(31)29-13-4-7-17(22)16(10-13)21(23,24)25;1-6-2-4-7(5-3-6)11(8,9)10/h2-11H,1H3,(H,26,30)(H2,28,29,31);2-5H,1H3,(H,8,9,10)

1.7 InChkey: IVDHYUQIDRJSTI-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F

1.9 Isomers Smiles: CC1=CC=C(C=C1)S(=O)(=O)O.CNC(=O)C1=NC=CC(=C1)OC2=CC=C(C=C2)NC(=O)NC3=CC(=C(C=C3)Cl)C(F)(F)F

2. Properties

3.1 Melting point: 240-243°C

3.1 Precise Quality: 636.10600

3.1 PSA: 155.10000

3.1 logP: 8.40910

3. Safety and Handling

4.1 Risk Statements: 36/37/38

4.1 Safety Statements: 28-26

4. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

Reproductive toxicity, Category 1B

Specific target organ toxicity \u2013 repeated exposure, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word	Danger
Hazard statement(s)	H360 May damage fertility or the unborn child H373 May cause damage to organs through prolonged or repeated exposure
Precautionary statement(s)
Prevention	P201 Obtain special instructions before use. P202 Do not handle until all safety precautions have been read and understood. P280 Wear protective gloves/protective clothing/eye protection/face protection. P260 Do not breathe dust/fume/gas/mist/vapours/spray.
Response	P308+P313 IF exposed or concerned: Get medical advice/ attention. P314 Get medical advice/attention if you feel unwell.
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：637.02657g/mol
Molecular Formula：C_₁₃H_₁₉FN_₂O
Compound Is Canonicalized：True
XLogP3-AA：
Exact Mass：636.1057179
Monoisotopic Mass：636.1057179
Complexity：853
Rotatable Bond Count：6
Hydrogen Bond Donor Count：4
Hydrogen Bond Acceptor Count：10
Topological Polar Surface Area：155
Heavy Atom Count：43
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：2

6. Question & Answer

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