6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylic acid

• ChemBase ID: 65514
• Molecular Formular: C9H8INO3
• Molecular Mass: 305.06919
• Monoisotopic Mass: 304.95489112
• SMILES: c1c(nc2c(c1C(=O)O)OCCC2)I
• Canonical SMILES: Ic1nc2CCCOc2c(c1)C(=O)O
• InChI: InChI=1S/C9H8INO3/c10-7-4-5(9(12)13)8-6(11-7)2-1-3-14-8/h4H,1-3H2,(H,12,13)
• InChIKey: YILXTUKWZXNMFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylic acid
• IUPAC Traditional name: 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylic acid
• Synonyms: 6-Iodo-3,4-dihydro-2H-pyrano-[3,2-b]pyridine-8-carboxylic acid; 6-Iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carboxylic acid

Database IDs

• MDL Number: MFCD20487134
• PubChem SID: 162031253
• PubChem CID: 71299040

CALCULATED PROPERTIES

• Acid pKa: 4.293808
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.34500813
• LogD (pH = 7.4): -1.3921328
• Log P: 1.5753902
• Molar Refractivity: 58.1779 cm^3
• Polarizability: 22.670942 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false