methyl 3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate

• ChemBase ID: 800444
• Molecular Formular: C9H7ClINO2
• Molecular Mass: 323.51485
• Monoisotopic Mass: 322.92100415
• SMILES: C(=O)(OC)C=Cc1c(nccc1I)Cl
• Canonical SMILES: COC(=O)C=Cc1c(I)ccnc1Cl
• InChI: InChI=1S/C9H7ClINO2/c1-14-8(13)3-2-6-7(11)4-5-12-9(6)10/h2-5H,1H3
• InChIKey: PFURSIHBCIIRFW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(2-chloro-4-iodopyridin-3-yl)prop-2-enoate
• Synonyms: Methyl 3-(2-chloro-4-iodopyridin-3-yl)acrylate

Database IDs

• CAS Number: 1142191-73-8

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0508063
• LogD (pH = 7.4): 3.0508075
• Log P: 3.0508075
• Molar Refractivity: 64.9007 cm^3
• Polarizability: 24.673162 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%