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F2964-1110 structure
F2964-1110 structure

F2964-1110

CAS No.: 1404-55-3
Molecular Weight:2166.009
Modify Date.: 2022-02-11 20:06
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

5. Computational chemical data
  • Molecular Weight: 2166.009g/mol
  • Molecular Formula: C16H20N4O2S
  • 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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