methyl 3-fluoro-5-formylpyridine-2-carboxylate

• ChemBase ID: 800448
• Molecular Formular: C8H6FNO3
• Molecular Mass: 183.1365432
• Monoisotopic Mass: 183.03317128
• SMILES: n1c(c(cc(c1)C=O)F)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc(cc1F)C=O
• InChI: InChI=1S/C8H6FNO3/c1-13-8(12)7-6(9)2-5(4-11)3-10-7/h2-4H,1H3
• InChIKey: USEZSEYKCNFGHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-fluoro-5-formylpyridine-2-carboxylate
• IUPAC Traditional name: methyl 3-fluoro-5-formylpyridine-2-carboxylate
• Synonyms: 2-PYRIDINECARBOXYLIC ACID, 3-FLUORO-5-FORMYL-, METHYL ESTER

Database IDs

• CAS Number: 1260667-33-1

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.8001048
• LogD (pH = 7.4): 0.800105
• Log P: 0.800105
• Molar Refractivity: 42.3548 cm^3
• Polarizability: 15.61093 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%