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

• ChemBase ID: 65526
• Molecular Formular: C8H6ClNO4
• Molecular Mass: 215.59054
• Monoisotopic Mass: 214.99853536
• SMILES: c1(cnc2c(c1C(=O)O)OCCO2)Cl
• Canonical SMILES: OC(=O)c1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C8H6ClNO4/c9-4-3-10-7-6(5(4)8(11)12)13-1-2-14-7/h3H,1-2H2,(H,11,12)
• InChIKey: FWDUNOBUPRBJMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD20487077
• PubChem SID: 162031265
• PubChem CID: 71299051

CALCULATED PROPERTIES

• Acid pKa: 4.164276
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.22776741
• LogD (pH = 7.4): -1.9326563
• Log P: 1.124791
• Molar Refractivity: 47.233 cm^3
• Polarizability: 18.217373 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false