8-(dimethoxymethyl)-2H,3H,4H-pyrano[3,2-b]pyridine

• ChemBase ID: 65517
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1cc(c2c(n1)CCCO2)C(OC)OC
• Canonical SMILES: COC(c1ccnc2c1OCCC2)OC
• InChI: InChI=1S/C11H15NO3/c1-13-11(14-2)8-5-6-12-9-4-3-7-15-10(8)9/h5-6,11H,3-4,7H2,1-2H3
• InChIKey: IQORIRIXLHFDBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-(dimethoxymethyl)-2H,3H,4H-pyrano[3,2-b]pyridine
• IUPAC Traditional name: 8-(dimethoxymethyl)-2H,3H,4H-pyrano[3,2-b]pyridine
• Synonyms: 8-(Dimethoxymethyl)-3,4-dihydro-2H-pyrano[3,2-b]pyridine

Database IDs

• MDL Number: MFCD20487142
• PubChem SID: 162031256
• PubChem CID: 71299043

CALCULATED PROPERTIES

• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.9233355
• LogD (pH = 7.4): 1.1079516
• Log P: 1.1109545
• Molar Refractivity: 55.1993 cm^3
• Polarizability: 21.744637 Å^3

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false