2-{2-Chloro-6-hydroxy-5-[2-methylquinolin-8-ylaminomethyl]-3-oxo-3H-xanthen-9-YL}benzoic acid

Base Information

• Chemical Name: 2-{2-Chloro-6-hydroxy-5-[2-methylquinolin-8-ylaminomethyl]-3-oxo-3H-xanthen-9-YL}benzoic acid
• CAS No.: 905982-78-7
• Molecular Formula: C31H21ClN2O5
• Molecular Weight: 536.96
• European Community (EC) Number: 811-866-1
• Nikkaji Number: J2.397.240I
• Mol file: 905982-78-7.mol

Synonyms:905982-78-7;2-{2-Chloro-6-hydroxy-5-[(2-methyl-quinolin-8-ylamino)-methyl]-3-oxo-3H-xanthen-9-yl}-benzoic acid;2-{2-CHLORO-6-HYDROXY-5-[2-METHYLQUINOLIN-8-YLAMINOMETHYL]-3-OXO-3H-XANTHEN-9-YL}BENZOIC ACID;SCHEMBL2263901;MFCD08459333;2-[2-chloro-6-hydroxy-5-[[(2-methylquinolin-8-yl)amino]methyl]-3-oxoxanthen-9-yl]benzoic acid;2-[2-Chloro-6-hydroxy-5-(2-methyl-8-quinolylaminomethyl)-3-oxo-3H-xanthene-9-yl]benzoic acid;2-[2-Chloro-6-hydroxy-5-(2-methylquinolin-8-ylamino)methyl]-3-oxo-3H-xanthen-9-ylbenzoic acid

Chemical Property of 2-{2-Chloro-6-hydroxy-5-[2-methylquinolin-8-ylaminomethyl]-3-oxo-3H-xanthen-9-YL}benzoic acid

Chemical Property:

• Melting Point: 190-192 °C (decomp)
• Boiling Point: 783.1±60.0 °C(Predicted)
• PKA: 8?+-.0.20(Predicted)
• PSA: 100.91000
• Density: 1.57±0.1 g/cm3(Predicted)
• LogP: 6.86090
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 5
• Exact Mass: 536.1138995
• Heavy Atom Count: 39
• Complexity: 1080

Purity/Quality:

95% ^*data from raw suppliers

2-{2-Chloro-6-hydroxy-5-[2-methylquinolin-8-ylaminomethyl]-3-oxo-3H-xanthen-9-yl}benzoic acid FL ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=NC2=C(C=CC=C2NCC3=C(C=CC4=C3OC5=CC(=O)C(=CC5=C4C6=CC=CC=C6C(=O)O)Cl)O)C=C1