AG00ILHT

38821-53-3 | 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-,(6R,7R)-

AG00ILHT

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CAS Number	38821-53-3
Catalog Number	AG00ILHT(AGN-PC-0RHN84)
Chemical Name	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-,(6R,7R)-
EC Number	254-137-8
IUPAC Name	(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
InChI	InChI=1S/C16H19N3O4S/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)/t10-,11-,15-/m1/s1
InChI Key	RDLPVSKMFDYCOR-UEKVPHQBSA-N
MDL Number	MFCD26142863
Molecular Formula	C16H19N3O4S
Molecular Weight	349.4048
SMILES	O=C(C(N12)=C(C)CS[C@]2([H])[C@H](NC([C@H](N)C3=CCC=CC3)=O)C1=O)O
UNII	9YA6SX5S4D
Synonyms	Anspor, Cefradine, Cephradine, Cephradine Dihydrate, Cephradine, Non Stoichiometric Hydrate, Cephradine, Non-Stoichiometric Hydrate, Dexef, Dihydrate, Cephradine, Kelsef, Maxisporin, Nicef, Non-Stoichiometric Hydrate Cephradine, Sefril, Septacef, SQ 11436, SQ-11436, SQ11436, Velocef, Velosef, Zeefra Gé, cephradine, Cefradine, 38821-53-3, Cephradin, Anspor, Sefril, Velosef, Cefradina, Cefradinum, Eskacef, Cefradin, Cefradinum [INN-Latin], Cephradine [USAN:BAN], Cefradina [INN-Spanish], SQ 11436, UNII-9YA6SX5S4D, SKF D 39304, VELOSEF '125', VELOSEF '250', VELOSEF '500', CHEBI:3547, SQ-11436, HSDB 3216, 7-(D-2-Amino-2-(1,4-cyclohexadienyl)acetamide)desacetoxycephalosporanicacid, EINECS 254-137-8, (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, BRN 6075388, 9YA6SX5S4D, MFCD00865048, (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, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino-1,4-cyclohexadien-1-ylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))-, 7-(D-2-Amino-2-(1,4-cyclohexadien-1-yl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)-oct-2-ene-2-caboxylic acid, NCGC00183036-01, DSSTox_CID_2785, DSSTox_RID_76729, DSSTox_GSID_22785, (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, CED, Cekodin, Megacef, Velocef, Megace f, (6R,7R)-7-[(2R)-2-amino-2-(cyclohexa-1,4-dien-1-yl)acetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, Cephradine (USP), Velosef (TN), Anspor (TN), CAS-38821-53-3, Cephradine (anhydrous), Cefradine (JAN/INN), 75975-70-1, Infexin, Cephradine,(S), Cefradine [INN], (6R,7R)-7-((R)-2-amino-2-(cyclohexa-1,4-dienyl)acetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, SK-D-39304, SQ-22022, AC1Q6LOA, Epitope ID:116210, SCHEMBL3244, CHEMBL1604, SQ-22022 [Dihydrate], DivK1c_000739, AC1L1Z38, GTPL4830, DTXSID4022785, HMS502E21, KBio1_000739, NINDS_000739, RDLPVSKMFDYCOR-UEKVPHQBSA-N, BCPP000291, HY-B1156, SK&F-D39304, ZINC3830515, Tox21_113488, BDBM50370585, s4671, AKOS015961130, Tox21_113488_1, AC-1409, API0001934, BCP9000506, CCG-208520, CS-4608, DB01333, IDI1_000739, NCGC00183036-02, NCGC00263658-01, 7beta-[(2R)-2-(cyclohexa-1,4-dienyl)-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid, AN-14970, BC205857, SC-13473, LS-149955, FT-0603004, C06897, D00264, 821C533, Cefradine, European Pharmacopoeia (EP) Reference Standard, Cefradine for peak identification, European Pharmacopoeia (EP) Reference Standard, (6R,7R)-7-[[(2R)-2-amino-2-cyclohexa-1,4-dien-1-yl-acetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((amino-1,4-cyclohexadien-1-ylacetyl)amino)-3-methyl-8-oxo-, (6R-(6-alpha,7-beta(R*)))-, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid,7-[[(2R)-2-amino-2-(1,4-cyclohexadien-1-yl)acetyl]amino]-3-methyl-8-oxo-,(6R,7R)-, cefradex, Maxisporin, Septacef, Kelsef, Dexef, Nicef, Zeefra Ge, Cephradine dihydrate, CEPHRADINE SODIUM, Cephradine monohydrate, Dihydrate, Cephradine, UNII-FUC0D71IZN, D06KKS, VELOSEF 125, VELOSEF 250, VELOSEF 500, C16H19N3O4S, Cephradine(sterile/non-sterile), CID38103, C16-H19-N3-O4-S, Non-Stoichiometric Hydrate Cephradine, SK&F D-39304, Cephradine, Non Stoichiometric Hydrate, Cephradine, Non-Stoichiometric Hydrate, CS-O-30547, SQ11436, C2988, D002515, (6R- -( -3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylicacid, 7-[D-2-amino-2-(1,4-cyclohexadienyl)acetamido]desacetoxycephalosporanic acid, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(amino-1,4-cyclohexadien-1-ylacetyl)amino]-3-methyl-8-oxo-, [6R-[6.alpha.,7.beta.(R*)]]-, 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(amino-1,4-cyclohexadien-1-ylacetyl)amino]-3-methyl-8-oxo-, monohydrate, [6R-[6.alpha.,7.beta.(R*)]]-,

Complexity	697
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	1
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	349.11g/mol
Formal Charge	0
Heavy Atom Count	24
Hydrogen Bond Acceptor Count	6
Hydrogen Bond Donor Count	3
Isotope Atom Count	0
Molecular Weight	349.405g/mol
Monoisotopic Mass	349.11g/mol
Rotatable Bond Count	4
Topological Polar Surface Area	138A^2
Undefined Atom Stereocenter Count	0
Undefined Bond Stereocenter Count	0
XLogP3	0.4

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302
Packing Group
Precautionary statements	P280-P305+P351+P338
UN Code

Certificate of Analysis

Lot Number