5-fluoro-2-methoxypyridine-3-carbaldehyde

• ChemBase ID: 98019
• Molecular Formular: C7H6FNO2
• Molecular Mass: 155.1264432
• Monoisotopic Mass: 155.03825666
• SMILES: n1c(c(cc(c1)F)C=O)OC
• Canonical SMILES: COc1ncc(cc1C=O)F
• InChI: InChI=1S/C7H6FNO2/c1-11-7-5(4-10)2-6(8)3-9-7/h2-4H,1H3
• InChIKey: YAGPZRLCMRMSFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-fluoro-2-methoxypyridine-3-carbaldehyde
• IUPAC Traditional name: 5-fluoro-2-methoxypyridine-3-carbaldehyde
• Synonyms: 5-Fluoro-2-methoxypyridine-3-carboxaldehyde; 5-Fluoro-3-formyl-2-methoxypyridine; 5-Fluoro-2-methoxynicotinaldehyde

Database IDs

• CAS Number: 351410-62-3
• MDL Number: MFCD04972398
• PubChem SID: 162084492
• PubChem CID: 22678323

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.0475637
• LogD (pH = 7.4): 1.0475639
• Log P: 1.0475639
• Molar Refractivity: 37.4782 cm^3
• Polarizability: 13.636561 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Harmful/Irritant/Store under Argon/Keep Cold