7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-ol

• ChemBase ID: 65527
• Molecular Formular: C7H6ClNO3
• Molecular Mass: 187.58044
• Monoisotopic Mass: 187.00362074
• SMILES: c1(cnc2c(c1O)OCCO2)Cl
• Canonical SMILES: Clc1cnc2c(c1O)OCCO2
• InChI: InChI=1S/C7H6ClNO3/c8-4-3-9-7-6(5(4)10)11-1-2-12-7/h3H,1-2H2,(H,9,10)
• InChIKey: ARCMLISTZUQOPF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487082
• PubChem SID: 162031266
• PubChem CID: 71299052

CALCULATED PROPERTIES

• Acid pKa: 9.172062
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1635488
• LogD (pH = 7.4): 1.156536
• Log P: 1.1636428
• Molar Refractivity: 41.9577 cm^3
• Polarizability: 16.40521 Å^3
• Polar Surface Area: 51.58 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false