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(6R,7R)-7-{[amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate structure
(6R,7R)-7-{[amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate structure

(6R,7R)-7-{[amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate

Iupac Name:iron(3+);oxygen(2-);hydroxide;hydrate
CAS No.:51274-00-1
Molecular Weight:106.866
1. Names and Identifiers
1.1 Name
(6R,7R)-7-{[amino(phenyl)acetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid dihydrate
1.2 Synonyms

(6R-(6alpha 7beta(R)))-7-((Aminophenylacetyl)amino)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid (6R,7R)-7-((R)-2-Amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo(4.2.0)oct-2-en-2-carbonsaeure (6R,7R)-7-[[(2R)-2-amino-2-phenylacetyl]amino]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid (6R,7R)-7-{[(2R)-2-amino-2-phenylacetyl]amino}-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid 105879-42-3 (mono-hydrochloride, mono-hydrate) 105879-42-3 (mono-hydrochloride,mono-hydrate) 15686-71-2 (Parent) 23325-78-2 (mono-hydrate) 38932-40-0 (mono-hydrochloride salt) 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(((2R)-aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R,7R)- 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-((aminophenylacetyl)amino)-3-methyl-8-oxo-, (6R-(6alpha,7beta(R*)))- 5-Thia-1-azabicyclo(4.2.0)oct-2-ene-2-carboxylic acid, 7-(2-amino-2-phenylacetamido)-3-methyl-8-oxo-, D- 5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[(aminophenylacetyl)amino]-3-methyl-8-oxo- 5-Thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid, 7-[[(2R)-aminophenylacetyl]amino]-3-methyl-8-oxo-, (6R,7R)- 66905-57-5 (di-hydrate) 7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta (sup 3)-cephem-4- carboxylic acid 7-(D-2-Amino-2-phenylacetamido)-3-methyl-delta3-cephem-4-carboxylic acid 7-(D-alpha-Aminophenylacetamido)desacetoxycephalosporanic acid 7-beta-(D-alpha-Amino-alpha-phenylacetylamino)-3-methyl-3-cephem-4-carboxylic acid 7beta-[(2R)-2-amino-2-phenylacetamido]-3-methyl-3,4-didehydrocepham-4-carboxylic acid AC1L1D8M AC1L1Y1M AC1O6OSE Ades[prex AKOS004119846 Alcephin Alexin Alsporin BB_NC-1052 Biocef BPBio1_000501 BRD-K90733503-002-03-6 BRN 0965503 BSPBio_000455 C06895 C08099 C16H17N3O4S Carnosporin CCG-100831 Cefablan Cefadal Cefadin Cefadina Cefa-iskia Cefaleksin Cefalessina Cefalessina [DCIT] Cefalexin Cefalexin (JP15) Cefalexin (JP16) cefalexin monohydrate Cefalexin Sodium cefalexin.H2O Cefalexina Cefalexina [INN-Spanish] Cefalexine Cefalexine [INN-French] Cefalexinum Cefalexinum [INN-Latin] Cefalin Cefaloto Cefaseptin Cefax Ceffanex Ceflax Ceforal Cefovit Celexin Cepastar Cepexin Cephacillin Cephalexin (anhydrous) Cephalexin (USP) Cephalexin [USAN:BAN] Cephalexin 1-hydrate Cephalexin anhydrous Cephalexin monohydrate Cephalexin, (6R-(6alpha,7beta))-Isomer cephalexin.H2O Cephalexine Cephalexinum Cephanasten Cephaxin Cephin Cepol Ceporex Ceporex Forte Ceporexin Ceporexine Ceporexin-E CEX CHEBI:3534 Check CHEMBL1200544 CHEMBL1727 CID27447 CID62921 CID6560168 Cophalexin CPD000338536 CPD-9227 D00263 D00906 DAP000437 DB00567 Durantel Durantel DS Ed A-Ceph EINECS 239-773-6 Erocetin Factagard Felexin Fexin HMS1569G17 HMS2051A04 HSDB 3022 I06-2233 Ibilex Ibrexin InChI=1/C16H17N3O4S/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/h2-6,10-11,15H,7,17H2,1H3,(H,18,20)(H,22,23 Inphalex Kefalospes Keflet Keflex Keflex (TN) Kefolan Keforal Keftab Keftab (TN) Kekrinal Kidolex KS-1134 Lafarine Larixin Lenocef Lexibiotico Lilly 66873 L-Keflex Lonflex Lopilexin LS-149963 LS-173992 LS-174191 Madlexin Mamalexin Mamlexin Medoxine MLS000759527 MolPort-002-507-304 MolPort-006-823-789 NCGC00159522-02 NCGC00159522-03 Neokef Neolexina Novolexin Nufex Optocef Oracef Oriphex Oroxin Ortisporina Ospexin Palitrex Panixine Disperdose Panixine disperdose (TN) Pectril Prestwick_750 Prestwick0_000358 Prestwick1_000358 Prestwick2_000358 Prestwick3_000358 Pyassan Roceph Roceph Distab S 6437 SAM001246761 Sanaxin Sartosona Sencephalin Sepexin Servispor Sialexin Sinthecillin SMR000338536 SPBio_002376 Sporicef Sporidex SQ 20248 Syncl Syncle Synecl Tepaxin Tokiolexin UNII-5SFF1W6677 UNII-OBN7UDS42Y Uphalexin Voxxim Winlex ZINC01530596 ZINC03830500 Zozarine

1.3 CAS No.
51274-00-1
1.4 CID
23320441
1.5 Molecular Formula
C21H28ClGeNS2 (isomer)
1.6 Inchi
InChI=1S/Fe.2H2O.O/h;2*1H2;/q+3;;;-2/p-1
1.7 InChkey
LDHBWEYLDHLIBQ-UHFFFAOYSA-M
1.8 Canonical Smiles
O.[OH-].[O-2].[Fe+3]
1.9 Isomers Smiles
O.[OH-].[O-2].[Fe+3]
2. Properties
3.1 Melting point
350~400℃
3.1 PSA
57.53
3.1 Spectral Properties
MAX ABSORPTION: 260 NM (LOG E= 7750)
3. Safety and Handling
4.1 Risk Statements
R36/37/38
4.1 Safety Statements
26
4.1 Exposure Standards and Regulations
Manufacturers, packers, and distributors of drug and drug products for human use are responsible for complying with the labeling, certification, and usage requirements as prescribed by the Federal Food, Drug, and Cosmetic Act, as amended (secs 201-902, 52 Stat. 1040 et seq., as amended; 21 U.S.C. 321-392).
4.2 Octanol/Water Partition Coefficient
logP = 0.65
4.3 DisposalMethods
SRP: At the time of review, criteria for land treatment or burial (sanitary landfill) disposal practices are subject to significant revision. Prior to implementing land disposal of waste residue (including waste sludge), consult with environmental regulatory agencies for guidance on acceptable disposal practices.
4.4 Formulations/Preparations
CEPHALEXIN, USP (KEFLEX), IS MARKETED AS MONOHYDRATE IN SEVERAL FORMS, INCL CAPSULES OF 250 & 500 MG, ORAL SUSPENSIONS PROVIDING, AFTER RECONSTITUTION, 125 MG/5 ML OR 250 MG/5 ML, & PEDIATRIC DROPS, 100 MG/ML.
4.5 WGK Germany
-
4.5 RTECS
NO7400000
4. Computational chemical data
  • Molecular Weight:106.866g/mol
  • Molecular Formula:C21H28ClGeNS2
  • Compound Is Canonicalized:True
  • XLogP3-AA:
  • Exact Mass:106.943154
  • Monoisotopic Mass:106.943154
  • Complexity:0
  • Rotatable Bond Count:0
  • Hydrogen Bond Donor Count:2
  • Hydrogen Bond Acceptor Count:3
  • Topological Polar Surface Area:3
  • Heavy Atom Count:4
  • 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:4
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