AG00I8R0

4800-94-6 | 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, sodium salt (1:2), (2S,5R,6R)-

AG00I8R0

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CAS Number	4800-94-6
Catalog Number	AG00I8R0(AGN-PC-0RY2N7)
Chemical Name	4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-, sodium salt (1:2), (2S,5R,6R)-
EC Number	225-360-8
IUPAC Name	disodium;(2S,5R,6R)-6-[(2-carboxylato-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
InChI	InChI=1S/C17H18N2O6S.2Na/c1-17(2)11(16(24)25)19-13(21)10(14(19)26-17)18-12(20)9(15(22)23)8-6-4-3-5-7-8;;/h3-7,9-11,14H,1-2H3,(H,18,20)(H,22,23)(H,24,25);;/q;2*+1/p-2/t9?,10-,11+,14-;;/m1../s1
InChI Key	RTYJTGSCYUUYAL-YCAHSCEMSA-L
MDL Number	MFCD00077683
Molecular Formula	C17H16N2Na2O6S
Molecular Weight	422.3633
SMILES	O=[C@@]([C@@H](C(C)(C)S[C@@]([H])1[C@@H]2NC(C(C([O-])=O)C3=CC=CC=C3)=O)N1C2=O)[O-].[Na+].[Na+]
UNII	9TS4B3H261
Synonyms	Anabactyl, Carbapen, Carbecin, Carbenicillin, Carbenicillin Disodium, Carboxybenzyl Penicillin, Disodium, Carbenicillin, Geopen, Microcillin, Penicillin, Carboxybenzyl, Pyopen, Carbenicillin disodium, 4800-94-6, Carbenicillin disodium salt, carbenicillin sodium, Carbecin, Sodium carbenicillin, Microcillin, Pyocianil, Hyoper, Geopen, Pyopen, Fugacillin, Gripenin, Pyoclox, Disodium carbenicillin, Piopen, Carbenicilline disodium, BRL-2064, Anabactyl, alpha-Carboxybenzylpenicillin disodium salt, Carboxybenzylpenicillin sodium, Carbenicillin (disodium), alpha-Carboxybenzylpenicillin sodium salt, GS 3159 disodium salt, Disodium alpha-carboxybenzylpenicillin, CP-15-639-2, UNII-9TS4B3H261, BRL 2064, EINECS 225-360-8, NSC 111071, NSC-111071, CP 15639-2, CHEBI:34609, 9TS4B3H261, MFCD00077683, N-(2-Carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)-hept-6-yl)-2-phenylmalonamic acid disodium salt, DSSTox_CID_25820, DSSTox_RID_81153, DSSTox_GSID_45820, Carbenicillin disodium salt, 90%, Carbenicillin, Disodium Salt, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((carboxyphenylacetyl)amino)-3,3-dimethyl-7-oxo, disodium salt, (2S-(2alpha,5alpha,6beta))-, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((carboxyphenylacetyl)amino)-3,3-dimethyl-7-oxo, disodium salt, (6S-(2alpha,5alpha,6beta))-, Disodium (2S-(2alpha,5alpha,6beta))-6-(carboxylatophenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)heptane-2-carboxylate, Malonamic acid, N-(2-carboxy-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo(3.2.0)hept-6-yl)-2-phenyl-, disodium salt, CAS-4800-94-6, alpha-Carboxybenzylpenicillin, C17H16N2Na2O6S, Carbenicillin disodium [USAN], Prestwick_29, Carbencillin Sodium, NCGC00094607-01, Carbenicillin disodium [USAN:USP], AK-49821, Carbencillin disodium, Geopen (TN), carbenicillin-disodium, disodium carbenicillin(2-), AC1L2HA6, Carbenicillin sodium (JAN), SCHEMBL54797, Carbenicillin disodium (USP), SPECTRUM1500160, CHEMBL606260, DTXSID6045820, HMS502E17, HY-B0525A, KS-00000XUO, BIC0109, 4697-36-3 (non-salt), ZX-AFC000678, HMS1920I19, HMS2091O21, Tox21_111304, CCG-38928, s3179, AKOS016001461, Tox21_111304_1, API0001846, CS-2746, NCGC00022579-05, AS-11636, LS-88732, oEUEthCaA(1)EO paragraph signthornAAENI, AX8041718, FT-0602935, ST24046282, SW220220-1, C13967, D02190, Carbenicillin disodium, meets USP testing specifications, Carbenicillin disodium salt, 89.0-100.5% anhydrous basis, Carbenicillin disodium salt, BioReagent, plant cell culture tested, Carbenicillin sodium, European Pharmacopoeia (EP) Reference Standard, disodium 6beta-(2-carboxylato-2-phenylacetamido)-2,2-dimethylpenam-3alpha-carboxylate, disodium (2S,5R,6R)-3,3-dimethyl-6-[(3-oxido-3-oxo-2-phenylpropanoyl)amino]-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, disodium (2S,5R,6R)-6-{[carboxylato(phenyl)acetyl]amino}-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate, Carindapen, Unipen, C17H18N2O6S.2Na, C17H18N2O6S, CID20933, C17-H16-N2-O6-S.2Na, 4800-94-6 (Carbenicillin Disodium), |A-Carboxybenzylpenicillin disodium salt paragraph signthornAAENI, 4-Thia-1-azabicyclo(3.2.0)heptane-2-carboxylic acid, 6-((carboxyphenylacetyl)amino)-3,3-dimethyl-7-oxo-, disodium salt, (2S-(2alpha,5alpha,6beta))-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, disodium salt, (2S,5R,6R)-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, disodium salt, [2S-(2.alpha.,5.alpha.,6.beta.)]-, 4-Thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid, 6-[(carboxyphenylacetyl)amino]-3,3-dimethyl-7-oxo-, disodium salt,[2S-(2.alpha.,5.alpha.,6.beta.)]-, Disodium [2S-(2alpha,5alpha,6beta)]-6-(carboxylatophenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate,

Complexity	634
Compound Is Canonicalized	Yes
Covalently-Bonded Unit Count	3
Defined Atom Stereocenter Count	3
Defined Bond Stereocenter Count	0
Exact Mass	422.052g/mol
Formal Charge	0
Heavy Atom Count	28
Hydrogen Bond Acceptor Count	7
Hydrogen Bond Donor Count	1
Isotope Atom Count	0
Molecular Weight	422.363g/mol
Monoisotopic Mass	422.052g/mol
Rotatable Bond Count	3
Topological Polar Surface Area	155A^2
Undefined Atom Stereocenter Count	1
Undefined Bond Stereocenter Count	0

GHS Hazard and Precautionary Statements

Symbol:
Hazard Class
Hazard statements	H302+H312+H332
Packing Group
Precautionary statements	P280
UN Code	\N

Certificate of Analysis

Lot Number