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

• ChemBase ID: 65524
• Molecular Formular: C8H6ClNO3
• Molecular Mass: 199.59114
• Monoisotopic Mass: 199.00362074
• SMILES: c1(cnc2c(c1C=O)OCCO2)Cl
• Canonical SMILES: O=Cc1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C8H6ClNO3/c9-6-3-10-8-7(5(6)4-11)12-1-2-13-8/h3-4H,1-2H2
• InChIKey: PSECYSWMKINNMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487075
• PubChem SID: 162031263
• PubChem CID: 71299049

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.17971
• LogD (pH = 7.4): 1.1797105
• Log P: 1.1797105
• Molar Refractivity: 46.5608 cm^3
• Polarizability: 17.679943 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false