methyl 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylate

• ChemBase ID: 65536
• Molecular Formular: C9H8ClNO4
• Molecular Mass: 229.61712
• Monoisotopic Mass: 229.01418542
• SMILES: c1(cnc2c(c1C(=O)OC)OCCO2)Cl
• Canonical SMILES: COC(=O)c1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C9H8ClNO4/c1-13-9(12)6-5(10)4-11-8-7(6)14-2-3-15-8/h4H,2-3H2,1H3
• InChIKey: FDZQIVVEPFUVKE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
• IUPAC Traditional name: methyl 7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridine-8-carboxylate
• Synonyms: Methyl 7-chloro-2,3-dihydro-[1,4]dioxino-[2,3-b]pyridine-8-carboxylate; Methyl 7-chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carboxylate

Database IDs

• MDL Number: MFCD20487013
• PubChem SID: 162031275
• PubChem CID: 71299061

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4706844
• LogD (pH = 7.4): 1.4706851
• Log P: 1.4706851
• Molar Refractivity: 52.0021 cm^3
• Polarizability: 20.255379 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