methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-7-carboxylate

• ChemBase ID: 54573
• Molecular Formular: C9H9NO4
• Molecular Mass: 195.17206
• Monoisotopic Mass: 195.05315777
• SMILES: c1(cnc2c(c1)OCCO2)C(=O)OC
• Canonical SMILES: COC(=O)c1cnc2c(c1)OCCO2
• InChI: InChI=1S/C9H9NO4/c1-12-9(11)6-4-7-8(10-5-6)14-3-2-13-7/h4-5H,2-3H2,1H3
• InChIKey: QVOOFWUQUIZYAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-7-carboxylate
• IUPAC Traditional name: methyl 2H,3H-[1,4]dioxino[2,3-b]pyridine-7-carboxylate
• Synonyms: Methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxylate; Methyl 2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-7-carboxylate

Database IDs

• MDL Number: MFCD18374090
• PubChem SID: 162059336
• PubChem CID: 50989138

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.866633
• LogD (pH = 7.4): 0.8666403
• Log P: 0.8666404
• Molar Refractivity: 47.1973 cm^3
• Polarizability: 18.263113 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

Product Information

• Empirical Formula (Hill Notation): C9H9NO4

DETAILS

Sigma Aldrich - ADE000044

Other Notes
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