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

• ChemBase ID: 54562
• Molecular Formular: C8H7NO4
• Molecular Mass: 181.14548
• Monoisotopic Mass: 181.03750771
• SMILES: c1(cnc2c(c1)OCCO2)C(=O)O
• Canonical SMILES: OC(=O)c1cnc2c(c1)OCCO2
• InChI: InChI=1S/C8H7NO4/c10-8(11)5-3-6-7(9-4-5)13-2-1-12-6/h3-4H,1-2H2,(H,10,11)
• InChIKey: GJMRZEFOMRCYBI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1256818-31-1
• MDL Number: MFCD18250788
• PubChem SID: 162059325
• PubChem CID: 21873783

CALCULATED PROPERTIES

• Acid pKa: 3.742012
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -1.2399952
• LogD (pH = 7.4): -2.7684038
• Log P: 0.52074635
• Molar Refractivity: 42.4282 cm^3
• Polarizability: 16.211416 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): C8H7NO4

DETAILS

Sigma Aldrich - ADE000035

Other Notes
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