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

• ChemBase ID: 65509
• Molecular Formular: C11H15NO3
• Molecular Mass: 209.2417
• Monoisotopic Mass: 209.10519335
• SMILES: c1(cnc2c(c1)CCCO2)C(OC)OC
• Canonical SMILES: COC(c1cnc2c(c1)CCCO2)OC
• InChI: InChI=1S/C11H15NO3/c1-13-11(14-2)9-6-8-4-3-5-15-10(8)12-7-9/h6-7,11H,3-5H2,1-2H3
• InChIKey: GPUSFXVFTXYVAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(dimethoxymethyl)-2H,3H,4H-pyrano[2,3-b]pyridine
• IUPAC Traditional name: 6-(dimethoxymethyl)-2H,3H,4H-pyrano[2,3-b]pyridine
• Synonyms: 6-(Dimethoxymethyl)-3,4-dihydro-2H-pyrano[2,3-b]pyridine

Database IDs

• MDL Number: MFCD20487109
• PubChem SID: 162031248
• PubChem CID: 71299035

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.830851
• LogD (pH = 7.4): 1.831488
• Log P: 1.8314961
• Molar Refractivity: 55.9366 cm^3
• Polarizability: 21.747364 Å^3
• Polar Surface Area: 40.58 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false