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

• ChemBase ID: 65528
• Molecular Formular: C8H8ClNO2
• Molecular Mass: 185.60762
• Monoisotopic Mass: 185.02435618
• SMILES: c1(cnc2c(c1C)OCCO2)Cl
• Canonical SMILES: Clc1cnc2c(c1C)OCCO2
• InChI: InChI=1S/C8H8ClNO2/c1-5-6(9)4-10-8-7(5)11-2-3-12-8/h4H,2-3H2,1H3
• InChIKey: RQMBKYDYKXCDAB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487083
• PubChem SID: 162031267
• PubChem CID: 71299053

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.9805236
• LogD (pH = 7.4): 1.9806281
• Log P: 1.9806296
• Molar Refractivity: 45.018 cm^3
• Polarizability: 17.457067 Å^3
• Polar Surface Area: 31.35 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false