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Home> Hot Product Listed E   > Equilenin benzoate
72721-02-9 structure

Equilenin benzoate

Iupac Name:5,6-dimethoxy-1H-benzimidazole
CAS No.:72721-02-9
Molecular Weight:178.191
Molecular Formula:C30H39N5O8S (isomer)
Names and Identifiers
Synonyms

(11s,15s)-15-methyl-14-oxotetracyclo[8.7.0.0(2),?.0(1)(1),(1)?]heptadeca-1(10),2(7),3,5,8-pentaen-5-yl benzoate [(13s,14s)-13-methyl-17-oxo-12,14,15,16-tetrahydro-11h-cyclopenta[a]phenanthren-3-yl] benzoate 3-(Benzoyloxy)estra-1,3,5,7,9-penten-17-one 3-09-00-00769 (beilstein handbook reference) brn 3223339 equilenin, benzoate LS-64257 PL061420

Inchi
InChI=1S/C9H10N2O2/c1-12-8-3-6-7(11-5-10-6)4-9(8)13-2/h3-5H,1-2H3,(H,10,11)
InChkey
BTWUUHKQHOSMIN-UHFFFAOYSA-N
Canonical Smiles
COC1=C(C=C2C(=C1)NC=N2)OC
Properties
Melting Point
183-189°C
Boiling Point
210.1°Cat760mmHg
HS Code
2933990090
Safety and Handling
Safety

Experimental reproductive effects. Questionable carcinogen with experimental neoplastigenic and tumorigenic data. When heated to decomposition it emits acrid smoke and irritating fumes. See also ESTERS.

Toxicity

1.    

scu-mus TDLo:162 mg/kg/81W-I:NEO

    ZEKBAI    Zeitschrift fuer Krebsforschung. 56 (1949),482.
2.    

scu-mus TD:120 mg/kg/30W-I:ETA,REP

    YJBMAU    Yale Journal of Biology and Medicine. 12 (1939),213.

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:178.191g/mol
  • Molecular Formula:C30H39N5O8S
  • Compound Is Canonicalized:True
  • Exact Mass:178.074
  • Monoisotopic Mass:178.074
  • Complexity:177
  • Rotatable Bond Count:2
  • Hydrogen Bond Donor Count:1
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:47.1A^2
  • Heavy Atom Count:13
  • Defined Atom Stereocenter Count:0
  • 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: AAADccBzMAAAAAAAAAAAAAAAAAAAAWAAAAAwAAAAAAAAAFgB8AAAHgAQAAAACAyBlgY31rbJlACg ASRjZACCiC2xMqAB2aA+/JiNbqLEuJuUMCpu0BtK6CewUAMAAEAAAgAAQCAAgAAEAACAQAAAAAAA AA==
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Recommended Suppliers
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