methyl 3-iodopyridine-4-carboxylate

• ChemBase ID: 66728
• Molecular Formular: C7H6INO2
• Molecular Mass: 263.03251
• Monoisotopic Mass: 262.94432644
• SMILES: c1c(c(ccn1)C(=O)OC)I
• Canonical SMILES: COC(=O)c1ccncc1I
• InChI: InChI=1S/C7H6INO2/c1-11-7(10)5-2-3-9-4-6(5)8/h2-4H,1H3
• InChIKey: XZUYSNLMTTZFDY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-iodopyridine-4-carboxylate
• IUPAC Traditional name: methyl 3-iodopyridine-4-carboxylate
• Synonyms: Methyl 3-iodoisonicotinate; 3-Iodopyridine-4-carboxylic acid methyl ester

Database IDs

• CAS Number: 188677-49-8
• MDL Number: MFCD03411715
• PubChem SID: 162032464
• PubChem CID: 2762504

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.6878868
• LogD (pH = 7.4): 1.6879935
• Log P: 1.6879948
• Molar Refractivity: 49.2889 cm^3
• Polarizability: 19.212185 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 98%