(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid

• ChemBase ID: 312860
• Molecular Formular: C21H28F3N3O7
• Molecular Mass: 491.4581296
• Monoisotopic Mass: 491.18793491
• SMILES: c1(c(cccn1)C(=O)O)Nc1c(c(ccc1)C(F)(F)F)C.N(C[C@H](O)[C@@H](O)[C@H](O)[C@H](O)CO)C
• Canonical SMILES: OC(=O)c1cccnc1Nc1cccc(c1C)C(F)(F)F.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
• InChI: InChI=1S/C14H11F3N2O2.C7H17NO5/c1-8-10(14(15,16)17)5-2-6-11(8)19-12-9(13(20)21)4-3-7-18-12;1-8-2-4(10)6(12)7(13)5(11)3-9/h2-7H,1H3,(H,18,19)(H,20,21);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
• InChIKey: MGCCHNLNRBULBU-WZTVWXICSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol; 2-{[2-methyl-3-(trifluoromethyl)phenyl]amino}pyridine-3-carboxylic acid
• IUPAC Traditional name: N-methyl-D(-)-glucamine; flunixin
• Synonyms: Flunixin meglumin

Database IDs

• CAS Number: 42461-84-7

CALCULATED PROPERTIES

• Acid pKa: 1.8828834
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.3553996
• LogD (pH = 7.4): 1.985294
• Log P: 3.6344001
• Molar Refractivity: 70.9719 cm^3
• Polarizability: 25.446682 Å^3
• Polar Surface Area: 62.22 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: COX

Product Information

• Salt Data: Meglumin