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ZINC49002810 structure

ZINC49002810 structure

ZINC49002810

Iupac Name：6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide

CAS No.：1365267-27-1

Molecular Weight：547.4088032

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1. Names and Identifiers

1.1 Name: ZINC49002810
1.2 Synonyms: 3-(furan-2-ylmethyl)-1-((3-(4-methoxyphenyl)-1,2,4-oxadiazol-5-yl)methyl)quinazoline-2,4(1h,3h)-dione AKOS021659267 F3406-1234 MCULE-6563550716 MOLPORT-009-711-214

1.3 CAS No.: 1365267-27-1

1.4 CID: 56960447

1.5 Molecular Formula: C₁₈H₂₉N₃O₂ (isomer)

1.6 Inchi: InChI=1S/C25H25Cl2FN6O3/c1-14(21-17(26)7-8-18(28)22(21)27)37-20-13-19(31-32-23(20)29)24(35)30-16-5-3-15(4-6-16)25(36)34-11-9-33(2)10-12-34/h3-8,13-14H,9-12H2,1-2H3,(H2,29,32)(H,30,35)/t14-/m1/s1

1.7 InChkey: ONPGOSVDVDPBCY-CQSZACIVSA-N

1.8 Canonical Smiles: CC(C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C

1.9 Isomers Smiles: C[C@H](C1=C(C=CC(=C1Cl)F)Cl)OC2=CC(=NN=C2N)C(=O)NC3=CC=C(C=C3)C(=O)N4CCN(CC4)C

2. Properties

3.1 Refractive index: 1.654

3.1 Precise Quality: 546.134949

3.1 PSA: 113.68000

3.1 logP: 4.21

3. MSDS

2.Hazard identification

2.1 Classification of the substance or mixture

no data available

2.2 GHS label elements, including precautionary statements

Pictogram(s)	no data available
Signal word	no data available
Hazard statement(s)	no data available
Precautionary statement(s)
Prevention	no data available
Response	no data available
Storage	no data available
Disposal	no data available

2.3 Other hazards which do not result in classification

no data available

4. Computational chemical data

Molecular Weight：547.4088032g/mol
Molecular Formula：C_₁₈H_₂₉N_₃O_₂
Compound Is Canonicalized：True
XLogP3-AA：3.2
Exact Mass：546.1349222
Monoisotopic Mass：546.1349222
Complexity：784
Rotatable Bond Count：6
Hydrogen Bond Donor Count：2
Hydrogen Bond Acceptor Count：8
Topological Polar Surface Area：114
Heavy Atom Count：37
Defined Atom Stereocenter Count：1
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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Shanghai Louyi Biological Technology Co., Ltd. Trading Company

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6-amino-5-[(1R)-1-(2,6-dichloro-3-fluorophenyl)ethoxy]-N-[4-(4-methylpiperazine-1-carbonyl)phenyl]pyridazine-3-carboxamide

Purity:99%Packing: 200kg/bag FOB
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Directory

1. Names and Identifiers

1.5 Molecular Formula

1.8 Canonical Smiles

1.9 Isomers Smiles

2. Properties

3.1 Refractive index

3.1 Precise Quality

4.Computational chemical data

5.Recommended Suppliers