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Home> Hot Product Listed 1   > 1H-Imidazole-2-carboxylicacid, 1-[[(8b)-6-methylergolin-8-yl]methyl]-,ethyl ester (9CI)
6451-73-6 structure

1H-Imidazole-2-carboxylicacid, 1-[[(8b)-6-methylergolin-8-yl]methyl]-,ethyl ester (9CI)

Iupac Name:(13aS)-3,10-dimethoxy-6,8,13,13a-tetrahydro-5H-isoquinolino[2,1-b]isoquinoline-2,9-diol
CAS No.:6451-73-6
EINECS(EC#): 240-234-2
Molecular Weight:327.38
Molecular Formula:C22H28CLNO (isomer)
Names and Identifiers
Synonyms

BAM-1125 Ergoline,1H-imidazole-2-carboxylic acid deriv. Indolo[4,3-fg]quinoline,1H-imidazole-2-carboxylic acid deriv.

Inchi
InChI=1S/C19H21NO4/c1-23-17-4-3-11-7-15-13-9-16(21)18(24-2)8-12(13)5-6-20(15)10-14(11)19(17)22/h3-4,8-9,15,21-22H,5-7,10H2,1-2H3/t15-/m0/s1
InChkey
KNWVMRVOBAFFMH-HNNXBMFYSA-N
Canonical Smiles
COC1=C(C2=C(CC3C4=CC(=C(C=C4CCN3C2)OC)O)C=C1)O
Properties
Density
1.02
Melting Point
192°C
Boiling Point
209-210°C
Refractive Index
1.679
Flash Point
105.2°C
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:327.38g/mol
  • Molecular Formula:C22H28CLNO
  • Compound Is Canonicalized:True
  • Exact Mass:327.147
  • Monoisotopic Mass:327.147
  • Complexity:447
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:5
  • Topological Polar Surface Area:62.2A^2
  • Heavy Atom Count:24
  • 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
  • CACTVS Substructure Key Fingerprint: AAADceB6OAAAAAAAAAAAAAAAAAAAAAAAAAA8eIEAAAAAAACxQAAAHgAACAAADCzBmAYyBoMABgCA AiBCAACCCAAgIAAIiAAOjIgNJiKGsRuEcCtmwBGLuAew0PMOoAABAAAYQABAAAIAADCAAAAAAAAA AA==
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  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:86-21-60542966
  • Fax:86-21-61916468
  • Tel:+86-0311-66562153
  • Fax:
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  • Tel:+44 (0)208 191 7890
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  • Tel:1-631-5046093
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