methyl 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylate

• ChemBase ID: 65515
• Molecular Formular: C10H10INO3
• Molecular Mass: 319.09577
• Monoisotopic Mass: 318.97054119
• SMILES: c1(cc(c2c(n1)CCCO2)C(=O)OC)I
• Canonical SMILES: COC(=O)c1cc(I)nc2c1OCCC2
• InChI: InChI=1S/C10H10INO3/c1-14-10(13)6-5-8(11)12-7-3-2-4-15-9(6)7/h5H,2-4H2,1H3
• InChIKey: OGRFNHGKBAKYFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylate
• IUPAC Traditional name: methyl 6-iodo-2H,3H,4H-pyrano[3,2-b]pyridine-8-carboxylate
• Synonyms: Methyl 6-iodo-3,4-dihydro-2H-pyrano-[3,2-b]pyridine-8-carboxylate; Methyl 6-iodo-3,4-dihydro-2H-pyrano[3,2-b]pyridine-8-carboxylate

Database IDs

• MDL Number: MFCD20487137
• PubChem SID: 162031254
• PubChem CID: 71299041

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9212795
• LogD (pH = 7.4): 1.9212843
• Log P: 1.9212843
• Molar Refractivity: 62.947 cm^3
• Polarizability: 24.684864 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false