sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate

• ChemBase ID: 313139
• Molecular Formular: C18H15N2NaO4
• Molecular Mass: 346.31247
• Monoisotopic Mass: 346.09295125
• SMILES: c1ccn2c(c1)c(c(c2C(=O)c1ccc(c(c1)C(=O)O[Na])N)C)OC
• Canonical SMILES: [Na]OC(=O)c1cc(ccc1N)C(=O)c1c(C)c(c2n1cccc2)OC
• InChI: InChI=1S/C18H16N2O4.Na/c1-10-15(20-8-4-3-5-14(20)17(10)24-2)16(21)11-6-7-13(19)12(9-11)18(22)23;/h3-9H,19H2,1-2H3,(H,22,23);/q;+1/p-1
• InChIKey: JFBMSTWZURKQOC-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
• IUPAC Traditional name: sodium 2-amino-5-(1-methoxy-2-methylindolizine-3-carbonyl)benzoate
• Synonyms: SSR; SSR128129E (SSR)

Database IDs

• CAS Number: 848318-25-2

CALCULATED PROPERTIES

• Acid pKa: 17.769262
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.416288
• LogD (pH = 7.4): 3.4162998
• Log P: 3.4163
• Molar Refractivity: 91.1271 cm^3
• Polarizability: 36.15372 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Pharmacology Properties

• Target: FGFR

Product Information

• Salt Data: Free Base