3-(5-iodo-1,3-thiazol-2-yl)pyridine

• ChemBase ID: 64959
• Molecular Formular: C8H5IN2S
• Molecular Mass: 288.10817
• Monoisotopic Mass: 287.92181717
• SMILES: s1c(cnc1c1cccnc1)I
• Canonical SMILES: Ic1cnc(s1)c1cccnc1
• InChI: InChI=1S/C8H5IN2S/c9-7-5-11-8(12-7)6-2-1-3-10-4-6/h1-5H
• InChIKey: XVVFOUKAALHWGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-iodo-1,3-thiazol-2-yl)pyridine
• IUPAC Traditional name: 3-(5-iodo-1,3-thiazol-2-yl)pyridine
• Synonyms: 3-(5-Iodothiazol-2-yl)pyridine; 5-Iodo-2-(pyridin-3-yl)thiazole

Database IDs

• CAS Number: 1187830-48-3
• MDL Number: MFCD12963846
• PubChem SID: 162030698
• PubChem CID: 52911133

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.522308
• LogD (pH = 7.4): 2.5339262
• Log P: 2.534077
• Molar Refractivity: 66.7335 cm^3
• Polarizability: 22.725883 Å^3
• Polar Surface Area: 25.78 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%