methyl 5-iodopyridine-3-carboxylate

• ChemBase ID: 243744
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1(C(=O)OC)cc(I)cnc1
• Canonical SMILES: COC(=O)c1cncc(c1)I
• InChI: InChI=1S/C7H6INO2/c1-11-7(10)5-2-6(8)4-9-3-5/h2-4H,1H3
• InChIKey: UVHUNOURUDGOSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-iodopyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-iodopyridine-3-carboxylate
• Synonyms: methyl 5-iodopyridine-3-carboxylate

Database IDs

• MDL Number: MFCD12923237
• PubChem SID: 164299654
• PubChem CID: 23436982

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.687942
• LogD (pH = 7.4): 1.6879941
• Log P: 1.6879948
• Molar Refractivity: 49.2889 cm^3
• Polarizability: 19.208504 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 79 - 81°C
• Hydrophobicity(logP): 1.919

Product Information

• Purity: 95%