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T6633366 structure

T6633366 structure

T6633366

Iupac Name：19-(furan-3-yl)-9,9,13,20-tetramethyl-6,8,15,18-tetraoxahexacyclo[11.9.0.02,7.02,10.014,16.014,20]docos-3-ene-5,12,17-trione

CAS No.：93767-25-0

Molecular Weight：468.5

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1. Names and Identifiers

1.1 Name: T6633366
1.2 Synonyms: 3-[(4-phenyl-4h-1,2,4-triazol-3-yl)methyl]-1-[2-(piperidin-1-yl)ethyl]urea MCULE-3175237715 MOLPORT-009-558-149 Z486382284 ZINC45195538

1.3 CAS No.: 93767-25-0

1.4 CID: 14240958

1.5 Molecular Formula: C₁₃H₉F₃N₄OS (isomer)

1.6 Inchi: InChI=1S/C26H28O8/c1-22(2)15-11-16(27)24(4)14(25(15)9-6-17(28)31-21(25)34-22)5-8-23(3)18(13-7-10-30-12-13)32-20(29)19-26(23,24)33-19/h6-7,9-10,12,14-15,18-19,21H,5,8,11H2,1-4H3

1.7 InChkey: ZYPFSBYGJYBBBK-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1(C2CC(=O)C3(C(C24C=CC(=O)OC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C

1.9 Isomers Smiles: CC1(C2CC(=O)C3(C(C24C=CC(=O)OC4O1)CCC5(C36C(O6)C(=O)OC5C7=COC=C7)C)C)C

2. Properties

3.1 Refractive index: 1.617

3.1 Precise Quality: 468.17800

3.1 PSA: 104.57000

3.1 logP: 3.26100

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：468.5g/mol
Molecular Formula：C_₁₃H_₉F_₃N_₄OS
Compound Is Canonicalized：True
XLogP3-AA：2.4
Exact Mass：468.17841785
Monoisotopic Mass：468.17841785
Complexity：1050
Rotatable Bond Count：1
Hydrogen Bond Donor Count：0
Hydrogen Bond Acceptor Count：8
Topological Polar Surface Area：105
Heavy Atom Count：34
Defined Atom Stereocenter Count：0
Undefined Atom Stereocenter Count：9
Defined Bond Stereocenter Count：0
Undefined Bond Stereocenter Count：0
Isotope Atom Count：0
Covalently-Bonded Unit Count：1

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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