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Home> Hot Product Listed 5   > 5-Bromo-2-(2-hydroxyethoxy)pyridin-3-ol
90547-90-3 structure

5-Bromo-2-(2-hydroxyethoxy)pyridin-3-ol

CAS No.:90547-90-3
Molecular Weight:1094.255
Molecular Formula:C5H9N2P (isomer)
Names and Identifiers
Synonyms

3309AD 5-bromo-2-(2-hydroxyethoxy)pyridin-3-ol, aldrichcpr AC1Q7D8R AK184707 AKOS015834251 BG00941107 CTK8A5600 DA-18771 DTXSID90679163 FT-0766509 mfcd18374105 TR-072305 ZINC66054321

Inchi
InChI=1S/C55H83NO21/c1-49(23-59)17-32-51(3,19-36(49)74-45(69)25-10-8-9-11-26(25)56-7)33(61)18-54(6)53(5)15-12-30-50(2,31(53)16-35-55(32,54)77-35)14-13-34(52(30,4)24-60)75-48-44(76-47-43(68)41(66)38(63)28(21-58)72-47)39(64)29(22-70-48)73-46-42(67)40(65)37(62)27(20-57)71-46/h8-11,23,27-44,46-48,56-58,60-68H,12-22,24H2,1-7H3
InChkey
SYXUBXTYGFJFEH-UHFFFAOYSA-N
Canonical Smiles
CC12CCC(C(C1CCC3(C2CC4C5(C3(CC(C6(C5CC(C(C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)CO)OC8C(C(C(CO8)OC9C(C(C(C(O9)CO)O)O)O)O)OC1C(C(C(C(O1)CO)O)O)O
Isomers Smiles
C[C@]12CC[C@@H]([C@@]([C@@H]1CC[C@@]3([C@@H]2C[C@@H]4[C@]5([C@]3(C[C@@H]
([C@@]6([C@H]5C[C@@]([C@H](C6)OC(=O)C7=CC=CC=C7NC)(C)C=O)C)O)C)O4)C)(C)
CO)O[C@H]8[C@@H]([C@H]([C@H](CO8)O[C@H]9[C@@H]([C@H]([C@@H]([C@H](O9)CO)
O)O)O)O)O[C@H]1[C@@H]([C@H]([C@@H]([C@H](O1)CO)O)O)O
Properties
Refractive Index
1.645
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

Computational chemical data
  • Molecular Weight:1094.255g/mol
  • Molecular Formula:C5H9N2P
  • Compound Is Canonicalized:True
  • Exact Mass:1093.546
  • Monoisotopic Mass:1093.546
  • Complexity:2150
  • Rotatable Bond Count:14
  • Hydrogen Bond Donor Count:12
  • Hydrogen Bond Acceptor Count:22
  • Topological Polar Surface Area:346A^2
  • Heavy Atom Count:77
  • Defined Atom Stereocenter Count:0
  • Undefined Atom Stereocenter Count:28
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
  • CACTVS Substructure Key Fingerprint: AAADcfB+PgAAAAAAAAAAAAAAEgAAAAAAAAA0aNGDBIAAAADBAAAAHgAQCAAAD1yxmAcyyILABgCI AizSyACCAAAlAgAIiIEIbMgZNj7AtZmmcYhn8AFP6cfY7PzPgAAAAAACAADCAAYAADQAAAAAAAAA AA==
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