7-chloro-6-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridine

• ChemBase ID: 65533
• Molecular Formular: C7H5ClINO2
• Molecular Mass: 297.47757
• Monoisotopic Mass: 296.90535409
• SMILES: c12c(OCCO1)nc(c(c2)Cl)I
• Canonical SMILES: Clc1cc2OCCOc2nc1I
• InChI: InChI=1S/C7H5ClINO2/c8-4-3-5-7(10-6(4)9)12-2-1-11-5/h3H,1-2H2
• InChIKey: KQPNLNPNSIXZAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-6-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC Traditional name: 7-chloro-6-iodo-2H,3H-[1,4]dioxino[2,3-b]pyridine
• Synonyms: 7-Chloro-6-iodo-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

Database IDs

• MDL Number: MFCD20486993
• PubChem SID: 162031272
• PubChem CID: 71299058

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4287403
• LogD (pH = 7.4): 2.4287403
• Log P: 2.4287403
• Molar Refractivity: 53.0474 cm^3
• Polarizability: 21.218382 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false