methyl 5-(6-aminopyridin-3-yl)-2-fluorobenzoate

• ChemBase ID: 290671
• Molecular Formular: C13H11FN2O2
• Molecular Mass: 246.2370432
• Monoisotopic Mass: 246.08045582
• SMILES: O=C(OC)c1cc(c2ccc(N)nc2)ccc1F
• Canonical SMILES: COC(=O)c1cc(ccc1F)c1ccc(nc1)N
• InChI: InChI=1S/C13H11FN2O2/c1-18-13(17)10-6-8(2-4-11(10)14)9-3-5-12(15)16-7-9/h2-7H,1H3,(H2,15,16)
• InChIKey: PNQCQNFYAYAWJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-(6-aminopyridin-3-yl)-2-fluorobenzoate
• IUPAC Traditional name: methyl 5-(6-aminopyridin-3-yl)-2-fluorobenzoate
• Synonyms: Methyl 5-(6-aminopyridin-3-yl)-2-fluorobenzoate

Database IDs

• CAS Number: 1314988-17-4
• PubChem SID: 180676202
• PubChem CID: 56777438

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5078986
• LogD (pH = 7.4): 2.2799478
• Log P: 2.3145092
• Molar Refractivity: 66.2929 cm^3
• Polarizability: 25.585274 Å^3
• Polar Surface Area: 65.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%