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: 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

NAMES AND DATABASE IDS

Names

• 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

Database IDs

• CAS Number: 65513-72-6
• MDL Number: MFCD00079327
• PubChem SID: 162225001; 24895285
• PubChem CID: 3085326

CALCULATED PROPERTIES

• Acid pKa: 13.618292
• H Acceptors: 5
• H Donor: 3
• LogD (pH = 5.5): 3.3327456
• LogD (pH = 7.4): 4.1174026
• Log P: 4.157911
• Molar Refractivity: 97.5504 cm^3
• Polarizability: 38.88253 Å^3
• Polar Surface Area: 91.68 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Target: Others

Product Information

• Salt Data: hydrochloride