3D Mol Similar

F2964-1110

CAS No.: 1404-55-3

Molecular Weight：2166.009

Modify Date.: 2022-02-11 20:06

Request For Quotation

1. Names and Identifiers

1.1 Name: F2964-1110
1.2 Synonyms: 2-(allylthio)-1-benzyl-5-(p-tolyl)-1h-imidazole AKOS024476968 MCULE-1861371841 MOLPORT-009-697-709 ZINC44085429

1.3 CAS No.: 1404-55-3

1.4 CID: 44134936

1.5 Molecular Formula: C₁₆H₂₀N₄O₂S (isomer)

1.6 Inchi: InChI=1S/C95H110N8O44.H2O4S/c1-30-47(109)18-37-20-49(30)139-50-19-35(9-16-46(50)108)59(97)84(125)102-64-68(113)33-5-11-40(12-6-33)137-52-21-38-22-53(81(52)145-95-83(76(121)72(117)56(143-95)29-134-91-78(123)73(118)67(112)32(3)136-91)147-94-82(75(120)71(116)55(27-105)142-94)146-92-77(122)69(114)48(110)28-133-92)138-41-13-7-34(8-14-41)80(144-57-25-44(96)66(111)31(2)135-57)65-89(130)101-63(90(131)132-4)43-23-39(106)24-51(140-93-79(124)74(119)70(115)54(26-104)141-93)58(43)42-17-36(10-15-45(42)107)60(85(126)103-65)98-87(128)62(38)99-86(127)61(37)100-88(64)129;1-5(2,3)4/h5-24,31-32,44,48,54-57,59-80,82-83,91-95,104-124H,25-29,96-97H2,1-4H3,(H,98,128)(H,99,127)(H,100,129)(H,101,130)(H,102,125)(H,103,126);(H2,1,2,3,4)

1.7 InChkey: HHRPQUHYQBGHHF-UHFFFAOYSA-N

1.8 Canonical Smiles: CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=CC(=C6)C(C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O.OS(=O)(=O)O

1.9 Isomers Smiles: CC1C(C(CC(O1)OC2C3C(=O)NC(C4=C(C(=CC(=C4)O)OC5C(C(C(C(O5)CO)O)O)O)C6=C(C=CC(=C6)C(C(=O)N3)NC(=O)C7C8=CC(=C(C(=C8)OC9=CC=C2C=C9)OC1C(C(C(C(O1)COC1C(C(C(C(O1)C)O)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)OC1C(C(C(CO1)O)O)O)OC1=CC=C(C=C1)C(C1C(=O)NC(C2=CC(=C(C(=C2)OC2=C(C=CC(=C2)C(C(=O)N1)N)O)C)O)C(=O)N7)O)O)C(=O)OC)N)O.OS(=O)(=O)O

2. Properties

3.1 Refractive index: 1.783

3.1 Precise Quality: 2066.66000

3.1 PSA: 816.22000

3.1 logP: -3.12800

3. Safety and Handling

4.1 Safety Statements: safetyDesc

4.1 WGK Germany: 3

4.1 RTECS: VJ8650000

4. 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

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5. Computational chemical data

Molecular Weight: 2166.009g/mol
Molecular Formula: C_₁₆H_₂₀N_₄O_₂S
Compound Is Canonicalized: True
XLogP3-AA:
Exact Mass: 2165.6323233
Monoisotopic Mass: 2164.6289685
Complexity: 4490
Rotatable Bond Count: 17
Hydrogen Bond Donor Count: 31
Hydrogen Bond Acceptor Count: 50
Topological Polar Surface Area: 899
Heavy Atom Count: 152
Defined Atom Stereocenter Count: 0
Undefined Atom Stereocenter Count: 37
Defined Bond Stereocenter Count: 0
Undefined Bond Stereocenter Count: 0
Isotope Atom Count: 0
Covalently-Bonded Unit Count: 2

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