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

• ChemBase ID: 54587
• Molecular Formular: C8H6BrNO4
• Molecular Mass: 260.04154
• Monoisotopic Mass: 258.94801968
• SMILES: c1(cnc2c(c1C(=O)O)OCCO2)Br
• Canonical SMILES: OC(=O)c1c(Br)cnc2c1OCCO2
• InChI: InChI=1S/C8H6BrNO4/c9-4-3-10-7-6(5(4)8(11)12)13-1-2-14-7/h3H,1-2H2,(H,11,12)
• InChIKey: OSPQXIXPUIFUPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD18803501
• PubChem SID: 162059350
• PubChem CID: 50990508

CALCULATED PROPERTIES

• Acid pKa: 4.1822824
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.0459771
• LogD (pH = 7.4): -1.7559401
• Log P: 1.2894989
• Molar Refractivity: 50.051 cm^3
• Polarizability: 19.287436 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

Product Information

• Empirical Formula (Hill Notation): C8H6BrNO4

DETAILS

Sigma Aldrich - ADE000047

Other Notes
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