methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylate

• ChemBase ID: 65535
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1cnc2c(c1C(=O)OC)OCCO2
• Canonical SMILES: COC(=O)c1ccnc2c1OCCO2
• InChI: InChI=1S/C9H9NO4/c1-12-9(11)6-2-3-10-8-7(6)13-4-5-14-8/h2-3H,4-5H2,1H3
• InChIKey: JHOPTMDILRUXMP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
• IUPAC Traditional name: methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
• Synonyms: Methyl 2,3-dihydro-[1,4]dioxino-[2,3-b]pyridine-8-carboxylate; Methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylate

Database IDs

• MDL Number: MFCD19982688
• PubChem SID: 162031274
• PubChem CID: 71299060

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.86661
• LogD (pH = 7.4): 0.86664003
• Log P: 0.8666404
• Molar Refractivity: 47.1973 cm^3
• Polarizability: 18.265457 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false