7-chloro-8-(dimethoxymethyl)-2H,3H-[1,4]dioxino[2,3-b]pyridine

• ChemBase ID: 65532
• Molecular Formular: C10H12ClNO4
• Molecular Mass: 245.65958
• Monoisotopic Mass: 245.04548555
• SMILES: c1(cnc2c(c1C(OC)OC)OCCO2)Cl
• Canonical SMILES: COC(c1c(Cl)cnc2c1OCCO2)OC
• InChI: InChI=1S/C10H12ClNO4/c1-13-10(14-2)7-6(11)5-12-9-8(7)15-3-4-16-9/h5,10H,3-4H2,1-2H3
• InChIKey: MFZAXAGRAFMJGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-chloro-8-(dimethoxymethyl)-2H,3H-[1,4]dioxino[2,3-b]pyridine
• IUPAC Traditional name: 7-chloro-8-(dimethoxymethyl)-2H,3H-[1,4]dioxino[2,3-b]pyridine
• Synonyms: 7-Chloro-8-(dimethoxymethyl)-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine

Database IDs

• MDL Number: MFCD20487088
• PubChem SID: 162031271
• PubChem CID: 71299057

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 1.6218823
• LogD (pH = 7.4): 1.6218873
• Log P: 1.6218874
• Molar Refractivity: 57.325 cm^3
• Polarizability: 22.67228 Å^3
• Polar Surface Area: 49.81 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false