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Home> Encyclopedia > Hot Product Listed 5   > 5-Thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylicacid, 4-methyl-8-oxo-7-[(phenylacetyl)amino]-, (2...
59-01-8 structure

5-Thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylicacid, 4-methyl-8-oxo-7-[(phenylacetyl)amino]-, (2R,4R,6R,7R)- (9CI)

CAS No.:59-01-8
Molecular Weight:484.49864
Molecular Formula:C17H23N7O7S2 (isomer)
Names and Identifiers
Synonyms

(2,3)-alpha-methylenebenzylpenicillin (2r,4r,6r,7r)-4-methyl-8-oxo-7-(2-phenylacetamido)-5-thia-1-azatricyclo[4.2.0.0(2),?]octane-2-carboxylic acid 2,3-alpha-methylenepenam 2,3-a-Methylene-benzylpenicillin 2,3-methylene penam 5-thia-1-azatricyclo(4.2.0.0(2,4))octane-2-carboxylic acid, 4-methyl-8-oxo-7-((phenylacetyl)amino)-, (2r-(2alpha,4alpha,6beta,7alpha))- 5-Thia-1-azatricyclo[4.2.0.02,4]octane-2-carboxylicacid, 4-methyl-8-oxo-7-[(phenylacetyl)amino]-, [2R-(2a,4a,6b,7a)]- AC1MIZ1Z a-Cyclopropylpenam AKOS030557190 alpha-2,3-methylenepenicillin g alpha-cyclopropylpenam CTK0H9979 DTXSID90149179 PL013235 ro-23-6829 Ro23-6829

Inchi
InChI=1/C18H36N4O11/c19-2-6-10(25)12(27)13(28)18(30-6)33-16-5(21)1-4(20)15(14(16)29)32-17-11(26)8(22)9(24)7(3-23)31-17/h4-18,23-29H,1-3,19-22H2/t4-,5+,6-,7-,8+,9-,10-,11-,12+,13-,14-,15+,16-,17-,18-/m1/s1
Canonical Smiles
C1C(C(C(C(C1N)OC2C(C(C(C(O2)CN)O)O)O)O)OC3C(C(C(C(O3)CO)O)N)O)N
Isomers Smiles
C1[C@H]([C@@H]([C@H]([C@@H]([C@H]1N)O[C@@H]2[C@@H]([C@H]([C@@H]([C@H]
(O2)CN)O)O)O)O)O[C@@H]3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)N)O)N
Properties
Density
1.45
Refractive Index
1.669
Flash Point
424.8°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:484.49864g/mol
  • Molecular Formula:C17H23N7O7S2
  • Exact Mass:484.238058
  • Monoisotopic Mass:484.238058
  • Complexity:638
  • Rotatable Bond Count:6
  • Hydrogen Bond Donor Count:11
  • Hydrogen Bond Acceptor Count:15
  • Topological Polar Surface Area:283
  • Heavy Atom Count:33
  • Defined Atom Stereocenter Count:15
  • Undefined Atom Stereocenter Count:0
  • Defined Bond Stereocenter Count:0
  • Undefined Bond Stereocenter Count:0
  • Isotope Atom Count:0
  • Covalently-Bonded Unit Count:1
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Recommended Suppliers
  • Tel:0086-27-59207850
  • Fax:0086-27-59524646
  • Tel:86-21-61124658
  • Fax:86-21-61294103
  • Tel:86-27-87465837
  • Fax:86-27-87772287
  • Tel:86-20-18102838259
  • Fax:86-0755-23229476
  • Tel:86-27-59212929
  • Fax:86-27-59420980
  • Tel:86 0571-82864080 87330289
  • Fax:+86-571-85026069
  • Tel:+44 (0) 1747 83 1066
  • Fax:+44 (0) 1747 83 1199
  • Tel:0755-86655561 81899190
  • Fax:0086-755-26510691
  • Tel:+1-(651)-644-8357
  • Fax:+1-(651)-644-8424
  • Tel:732 565 9988
  • Fax:732 875 0899
 
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