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Desacetylcephapirin , CAS No.38115-21-8

COA

Cas Number: 38115-21-8
Molecular Weight: 381.4
PubChem CID: 162287

In stock

Item Number

D668101

Grouped product items
SKU	Size	Availability	Price	Qty
D668101-1mg	1mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$999.90
D668101-5mg	5mg	Available within 8-12 weeks(?) Production requires sourcing of materials. We appreciate your patience and understanding.	$2,999.90

Basic Description

Synonyms	Desacetylcephapirin \| Desacetyl cephapirin \| XX90DN99PA \| (6R,7R)-3-(Hydroxymethyl)-8-oxo-7-(2-(pyridin-4-ylthio)acetamido)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid \| Desacetyl Cefapirin (sodium salt) \| UNII-XX90DN99PA \| DEACETYLCEFAPIRIN \| D

Taxonomic Classification

Taxonomy Tree

Kingdom Organic compounds
- Superclass Organoheterocyclic compounds
  - Class Lactams
    - Subclass Beta lactams
      - Level5 Cephems
        Level6 Cephalosporins

Kingdom	Organic compounds
Superclass	Organoheterocyclic compounds
Class	Lactams
Subclass	Beta lactams
Intermediate Tree Nodes	Cephems
Direct Parent	Cephalosporins
Alternative Parents	N-acyl-alpha amino acids and derivatives Alkylarylthioethers Pyridines and derivatives 1,3-thiazines Tertiary carboxylic acid amides Heteroaromatic compounds Secondary carboxylic acid amides Azetidines Thiohemiaminal derivatives Sulfenyl compounds Monocarboxylic acids and derivatives Dialkylthioethers Carboxylic acids Azacyclic compounds Primary alcohols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
Molecular Framework	Aromatic heteropolycyclic compounds
Substituents	Cephalosporin - N-acyl-alpha amino acid or derivatives - Alpha-amino acid or derivatives - Aryl thioether - Alkylarylthioether - Pyridine - Meta-thiazine - Heteroaromatic compound - Tertiary carboxylic acid amide - Secondary carboxylic acid amide - Carboxamide group - Azetidine - Azacycle - Dialkylthioether - Sulfenyl compound - Hemithioaminal - Thioether - Monocarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organosulfur compound - Organooxygen compound - Organonitrogen compound - Carbonyl group - Alcohol - Aromatic heteropolycyclic compound
Description	This compound belongs to the class of organic compounds known as cephalosporins. These are compounds containing a 1,2-thiazine fused to a 2-azetidinone to for a oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid moiety or a derivative thereof.
External Descriptors	Not available
1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61. DOI: 10.1186/s13321-016-0174-y

Associated Targets(Human)

CA5A Tclin Carbonic anhydrase 5A, mitochondrial (1 Activities)

Discover Target: CA5A

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

CA2 Tclin Carbonic anhydrase II (17698 Activities)

Discover Target: CA2

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

CA1 Tclin Carbonic anhydrase I (13240 Activities)

Discover Target: CA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Mechanism of Action	Action Type	target ID	Target Name	Target Type	Target Organism	Binding Site Name	References

Names and Identifiers

IUPAC Name	(6R,7R)-3-(hydroxymethyl)-8-oxo-7-[(2-pyridin-4-ylsulfanylacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
INCHI	InChI=1S/C15H15N3O5S2/c19-5-8-6-25-14-11(13(21)18(14)12(8)15(22)23)17-10(20)7-24-9-1-3-16-4-2-9/h1-4,11,14,19H,5-7H2,(H,17,20)(H,22,23)/t11-,14-/m1/s1
InChIKey	IOFHZPVEQXTSQW-BXUZGUMPSA-N
Smiles	C1C(=C(N2C(S1)C(C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO
Isomeric SMILES	C1C(=C(N2[C@H](S1)[C@@H](C2=O)NC(=O)CSC3=CC=NC=C3)C(=O)O)CO
Molecular Weight	381.4
Reaxy-Rn	36851944
Reaxys-RN_link_address	https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=36851944&ln=

Certificates（CoA,COO,BSE/TSE and Analysis Chart)

C of A & Other Certificates(BSE/TSE, COO):

Analytical Chart:

Chemical and Physical Properties

Molecular Weight	381.400 g/mol
XLogP3	-1.700
Hydrogen Bond Donor Count	3
Hydrogen Bond Acceptor Count	8
Rotatable Bond Count	6
Exact Mass	381.045 Da
Monoisotopic Mass	381.045 Da
Topological Polar Surface Area	170.000 Å²
Heavy Atom Count	25
Formal Charge	0
Complexity	606.000
Isotope Atom Count	0
Defined Atom Stereocenter Count	2
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
The total count of all stereochemical bonds	0
Covalently-Bonded Unit Count	1

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