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23325-78-2 molecular structure
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(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate

ChemBase ID: 103103
Molecular Formular: C16H19N3O5S
Molecular Mass: 365.40416
Monoisotopic Mass: 365.10454172
SMILES and InChIs

SMILES:
O=C1N2C(=C(CS[C@@H]2[C@@H]1NC(=O)[C@@H](c1ccccc1)N)C)C(=O)O.O
Canonical SMILES:
N[C@H](c1ccccc1)C(=O)N[C@@H]1C(=O)N2[C@@H]1SCC(=C2C(=O)O)C.O
InChI:
InChI=1S/C16H17N3O4S.H2O/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);1H2/t10-,11-,15-;/m1./s1
InChIKey:
AVGYWQBCYZHHPN-CYJZLJNKSA-N

Cite this record

CBID:103103 http://www.chembase.cn/molecule-103103.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(6R,7R)-7-[(2R)-2-amino-2-phenylacetamido]-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate
IUPAC Traditional name
cephalexin hydrate
Synonyms
(6R,7R)-7-((R)-2-amino-2-phenylacetamido)-3-methyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid hydrate
7-(d-a-Aminophenylacetamido)desacetoxycephalosporanic acid
CEPHALEXIN MONOHYDRATE BP USP GRADE
CEPHALEXIN HYDRATE
CAS Number
23325-78-2
15686-71-2
EC Number
239-773-6
PubChem SID
162090267
PubChem CID
62921

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 62921 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.4520106  H Acceptors
H Donor LogD (pH = 5.5) -2.1413963 
LogD (pH = 7.4) -2.3951817  Log P -2.145041 
Molar Refractivity 88.9736 cm3 Polarizability 34.625595 Å3
Polar Surface Area 112.73 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Condition
2-8°C expand Show data source
2-8°C, Desiccate expand Show data source
RTECS
XI0350000 expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Grade
BP expand Show data source
USP expand Show data source
Salt Data
H2O expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals
MP Biomedicals - 02198666 external link
Hydrate
MP Biomedicals - 02150585 external link
Hydrate
White to light beige, crystalline powder
Meets B.P. and U.S.P. specifications
Minimum Activity: 95%

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Barley, A., Hadley, A., Walker A., James, D.G., J. Post Grad Med. , 46 : 157-158, (1970).
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PATENTS

PATENTS

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INTERNET

INTERNET

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