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65513-72-6 molecular structure
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2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate hydrochloride

ChemBase ID: 130723
Molecular Formular: C19H18Cl2N2O4
Molecular Mass: 409.26322
Monoisotopic Mass: 408.06436243
SMILES and InChIs

SMILES:
c1ccc(c(c1)C(=O)OCC(CO)O)Nc1ccnc2c1ccc(c2)Cl.Cl
Canonical SMILES:
OCC(COC(=O)c1ccccc1Nc1ccnc2c1ccc(c2)Cl)O.Cl
InChI:
InChI=1S/C19H17ClN2O4.ClH/c20-12-5-6-14-17(7-8-21-18(14)9-12)22-16-4-2-1-3-15(16)19(25)26-11-13(24)10-23;/h1-9,13,23-24H,10-11H2,(H,21,22);1H
InChIKey:
CEUMONXVSJOJIH-UHFFFAOYSA-N

Cite this record

CBID:130723 http://www.chembase.cn/molecule-130723.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,3-dihydroxypropyl 2-[(7-chloroquinolin-4-yl)amino]benzoate hydrochloride
IUPAC Traditional name
glafenine hydrochloride
Synonyms
1-Glyceryl N-(7-chloro-4-quinolyl)anthranilate
Glafenine hydrochloride
glafenine hydrochloride
格拉非宁 盐酸盐
CAS Number
65513-72-6
MDL Number
MFCD00079327
PubChem SID
162225001
24895285
PubChem CID
3085326

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 3085326 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.618292  H Acceptors
H Donor LogD (pH = 5.5) 3.3327456 
LogD (pH = 7.4) 4.1174026  Log P 4.157911 
Molar Refractivity 97.5504 cm3 Polarizability 38.88253 Å3
Polar Surface Area 91.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
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
Target
Others expand Show data source
Salt Data
hydrochloride expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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