Cas no 31828-50-9 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,hydrate (1:2), (6R,7R)-)

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,hydrate (1:2), (6R,7R)- structure
31828-50-9 structure
Product Name:5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,hydrate (1:2), (6R,7R)-
CAS No:31828-50-9
MF:C16H23N3O6S
MW:385.435322999954
CID:305085
PubChem ID:65476
Update Time:2025-04-19

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,hydrate (1:2), (6R,7R)- Chemical and Physical Properties

Names and Identifiers

    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,hydrate (1:2), (6R,7R)-
    • (6R,7R)-7-{[(2R)-2-Amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino}- 3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic a cid
    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-...
    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo
    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-amino-1,4-cyclohexadien-1-ylacetyl]amino]-3-methyl-8-oxo-, dihydrate,(6R,7R)-
    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-
    • 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[2-amino-2-(1,4-cyclohexadien-1-yl)acetamido]-3-methyl-8-oxo-, hydrate,D-
    • Cefradine dihydrate
    • Cephradine dihydrate
    • Cephradine hydrate
    • Sefril hydrate
    • Velosef hydrate
    • (6R,7R)-7-[[(2R)-Amino-1,4-cyclohexadien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate
    • (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-ylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid;dihydrate
    • 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-, hydrate, D-
    • SQ 22022
    • 7-{[2-Amino-2-(cyclohexa-1,4-dien-1-yl)-1-hydroxyethylidene]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid--water (1/2)
    • DTXSID50974005
    • Q27261419
    • Cefradin hydrate
    • (6R,7R)-7-((R)-2-AMINO-2-(1,4-CYCLOHEXADIEN-1-YL)ACETAMIDO)-3-METHYL-8-OXO-5-THIA-1-AZABICYCLO(4.2.0)OCT-2-ENE-2-CARBOXYLIC ACID DIHYDRATE
    • 31828-50-9
    • 56PPJ9MMPE
    • 58456-86-3
    • AKOS026749823
    • CEPHRADINE DIHYDRATE [MI]
    • SCHEMBL719332
    • UNII-56PPJ9MMPE
    • Inchi： 1S/C16H19N3O4S.2H2O/c1-8-7-24-15-11(14(21)19(15)12(8)16(22)23)18-13(20)10(17)9-5-3-2-4-6-9;;/h2-3,6,10-11,15H,4-5,7,17H2,1H3,(H,18,20)(H,22,23);2*1H2/t10-,11-,15-;;/m1../s1
    • InChI Key： HBKDHIDYMXXJLI-OEDJVVDHSA-N
    • SMILES： S1CC(C)=C(C(=O)O)N2C([C@H]([C@@H]12)NC([C@@H](C1=CCC=CC1)N)=O)=O.O.O

Computed Properties

  • Exact Mass: 385.130756
  • Monoisotopic Mass: 385.130756
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 5
  • Hydrogen Bond Acceptor Count: 8
  • Heavy Atom Count: 26
  • Rotatable Bond Count: 4
  • Complexity: 697
  • Covalently-Bonded Unit Count: 3
  • Defined Atom Stereocenter Count: 2
  • Undefined Atom Stereocenter Count : 1
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • Topological Polar Surface Area: 140

Experimental Properties

  • Melting Point: 183-185 oC
  • PSA: 141.52000
  • LogP: 1.82710

5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,hydrate (1:2), (6R,7R)- Pricemore >>

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5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,hydrate (1:2), (6R,7R)- Related Literature

31828-50-9 (5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,hydrate (1:2), (6R,7R)-) Related Products

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