methyl 6-chloro-5-iodopyridine-3-carboxylate

• ChemBase ID: 39931
• Molecular Formular: C7H5ClINO2
• Molecular Mass: 297.47757
• Monoisotopic Mass: 296.90535409
• SMILES: c1(C(=O)OC)cc(c(nc1)Cl)I
• Canonical SMILES: COC(=O)c1cnc(c(c1)I)Cl
• InChI: InChI=1S/C7H5ClINO2/c1-12-7(11)4-2-5(9)6(8)10-3-4/h2-3H,1H3
• InChIKey: YAPLBMSIZCFNBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-chloro-5-iodopyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-chloro-5-iodopyridine-3-carboxylate
• Synonyms: Methyl 6-chloro-5-iodopyridine-3-carboxylate; 6-Chloro-5-iodo-3-(methoxycarbonyl)pyridine; Methyl 6-chloro-5-iodonicotinate

Database IDs

• MDL Number: MFCD08276963
• PubChem SID: 161003238
• PubChem CID: 22271422

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.5122166
• LogD (pH = 7.4): 2.5122166
• Log P: 2.5122166
• Molar Refractivity: 55.155 cm^3
• Polarizability: 21.284899 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 83 - 85 °C; 83-85°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold; IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%