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71079-09-9 molecular structure
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2-[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid

ChemBase ID: 169456
Molecular Formular: C17H19N3O7S
Molecular Mass: 409.41366
Monoisotopic Mass: 409.09437096
SMILES and InChIs

SMILES:
c1(ccc(cc1)C(=O)Oc1ccc(cc1)CC(=O)O)NC(=N)N.OS(=O)(=O)C
Canonical SMILES:
CS(=O)(=O)O.OC(=O)Cc1ccc(cc1)OC(=O)c1ccc(cc1)NC(=N)N
InChI:
InChI=1S/C16H15N3O4.CH4O3S/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21;1-5(2,3)4/h1-8H,9H2,(H,20,21)(H4,17,18,19);1H3,(H,2,3,4)
InChIKey:
JXMOPIDYHUYOED-UHFFFAOYSA-N

Cite this record

CBID:169456 http://www.chembase.cn/molecule-169456.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid
IUPAC Traditional name
[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid; methanesulfonic acid
Synonyms
4-[[4-[(Aminoiminomethyl)amino]benzoyl]oxy]-benzeneacetic Acid Monomethanesulfonate
FOY 251
CAS Number
71079-09-9
PubChem SID
162263588
PubChem CID
130394

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC F754500 external link Add to cart
PubChem 130394 external link
Data Source Data ID Price
TRC
F754500 external link Add to cart Please log in.
Data Source Data ID
PubChem 130394 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.453032  H Acceptors
H Donor LogD (pH = 5.5) 0.5980416 
LogD (pH = 7.4) 0.5715303  Log P 0.5993926 
Molar Refractivity 95.3023 cm3 Polarizability 31.546824 Å3
Polar Surface Area 125.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO expand Show data source
Methanol expand Show data source
Apperance
White Solid expand Show data source
Melting Point
194-198°C expand Show data source
Storage Condition
-20°C Freezer expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - F754500 external link
A metabolite of Camostat. It is a pollen protease inhibitor for prevention and control of allergy.

REFERENCES

REFERENCES

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  • • Senochuki, K., et al.: J. Med. Chem., 38, 2521 (1995)
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PATENTS

PATENTS

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INTERNET

INTERNET

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