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74938-88-8 molecular structure
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(4-carbamimidoylphenyl)methanesulfonyl fluoride hydrochloride

ChemBase ID: 105884
Molecular Formular: C8H10ClFN2O2S
Molecular Mass: 252.6936032
Monoisotopic Mass: 252.01355447
SMILES and InChIs

SMILES:
Cl.NC(=N)c1ccc(CS(=O)(=O)F)cc1
Canonical SMILES:
NC(=N)c1ccc(cc1)CS(=O)(=O)F.Cl
InChI:
InChI=1S/C8H9FN2O2S.ClH/c9-14(12,13)5-6-1-3-7(4-2-6)8(10)11;/h1-4H,5H2,(H3,10,11);1H
InChIKey:
KHLLRHIUKOJXLL-UHFFFAOYSA-N

Cite this record

CBID:105884 http://www.chembase.cn/molecule-105884.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-carbamimidoylphenyl)methanesulfonyl fluoride hydrochloride
IUPAC Traditional name
(4-carbamimidoylphenyl)methanesulfonyl fluoride hydrochloride
Synonyms
4-Amidinobenzylsulfonyl fluoride hydrochloride
4-Amidinophenylmethanesulfonyl fluoride hydrochloride
p-APMSF
p-AMIDINOPHENYLMETHYLSULFONYLFLUORIDE HYDROCHLORIDE
CAS Number
74938-88-8
MDL Number
MFCD00078902
Beilstein Number
9083148
PubChem SID
24891118
162092637
PubChem CID
16218950

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 16218950 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 18.330584  H Acceptors
H Donor LogD (pH = 5.5) -2.1007767 
LogD (pH = 7.4) -2.0916345  Log P 0.31456432 
Molar Refractivity 61.8771 cm3 Polarizability 19.854534 Å3
Polar Surface Area 84.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
~205 °C (dec.) expand Show data source
Storage Condition
2-8°C expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Storage Temperature
-20°C expand Show data source
Purity
>75% expand Show data source
≥97.0% (AT) expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C8H9FN2O2S · HCl expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 02194956 external link
Hydrochloride
Purity: >75%
A stable, non-toxic alternative to DFP or PMSF. Specifically and irreversibly inhibits trypsin-like serine proteases, trypsin, and thrombin. Demonstrates activity on factor Xa, plasmin, C1r and C1s. Activity is 1000 fold greater than PMSF.
Sigma Aldrich - 06566 external link
Other Notes
An irreversible inhibitor of serine proteases4
Application
APMSF was used to study the glucagon-receptor interaction; inhibition of cAMP formation led to the conclusion that there was a previously unexpected serine residue in the active site which may operate on the receptor by a mechanism similar to serine proteases.1
Biochem/physiol Actions
Irreversible inhibitor of serine proteases with lysine or arginine substrate specificities. Effective concentration 10-100 μM. Frequently used to characterize newly discovered proteases.2,3

REFERENCES

REFERENCES

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  • • Cole, T.C., et al., Biochim. Biophys. Acta , 990 : 254, (1989).
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PATENTS

PATENTS

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INTERNET

INTERNET

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