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90098-04-7(anhydrous) molecular structure
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2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid hydrate

ChemBase ID: 154104
Molecular Formular: C19H17ClN2O5
Molecular Mass: 388.80168
Monoisotopic Mass: 388.08259933
SMILES and InChIs

SMILES:
c1ccc2c(c1)c(cc(=O)[nH]2)CC(C(=O)O)NC(=O)c1ccc(cc1)Cl.O
Canonical SMILES:
Clc1ccc(cc1)C(=O)NC(C(=O)O)Cc1cc(=O)[nH]c2c1cccc2.O
InChI:
InChI=1S/C19H15ClN2O4.H2O/c20-13-7-5-11(6-8-13)18(24)22-16(19(25)26)9-12-10-17(23)21-15-4-2-1-3-14(12)15;/h1-8,10,16H,9H2,(H,21,23)(H,22,24)(H,25,26);1H2
InChIKey:
WQRHVBKNEDPECA-UHFFFAOYSA-N

Cite this record

CBID:154104 http://www.chembase.cn/molecule-154104.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(4-chlorophenyl)formamido]-3-(2-oxo-1,2-dihydroquinolin-4-yl)propanoic acid hydrate
IUPAC Traditional name
rebamipide hydrate
Synonyms
α-[(4-Chlorobenzoyl)amino]-1,2-dihydro-2-oxo-4-quinolinepropanoic acid hydrate
Mucosta hydrate
OPC 12759 hydrate
Proamipide hydrate
Rebamipide hydrate
CAS Number
90098-04-7(anhydrous)
MDL Number
MFCD11114396
PubChem SID
162248243
PubChem CID
67351561

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
R5655 external link Add to cart Please log in.
Data Source Data ID
PubChem 67351561 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.518527  H Acceptors
H Donor LogD (pH = 5.5) 0.7906722 
LogD (pH = 7.4) -0.6052261  Log P 2.7645504 
Molar Refractivity 98.4974 cm3 Polarizability 36.540874 Å3
Polar Surface Area 95.5 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: >5 mg/mL expand Show data source
Apperance
white powder expand Show data source
RTECS
VC2518500 expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
GHS Precautionary statements
P301 + P310 expand Show data source
Personal Protective Equipment
Eyeshields, Faceshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C19H15ClN2O4 · xH2O expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - R5655 external link
Biochem/physiol Actions
Rebamipide is an anti-ulcer agent with free-radical scavenging and anti-inflammatory effects. It has been used for mucosal protection, healing of gastroduodenal ulcers, and treatment of gastritis. It works by enhancing mucosal defense, scavenging free radicals, and temporarily activating COX-2 genes. Rebamipide significantly reduced ulcerogenesis and maintained mucosal superoxide dismutase (SOD) activity. It has also been used for the treatment of Behçet′s disease. Rebamipide may be involved in a noval mechanism to enhance tear secretion and increase mucin levels covering conjunctiva and cornea.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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