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

• ChemBase ID: 54561
• Molecular Formular: C7H7NO3
• Molecular Mass: 153.13538
• Monoisotopic Mass: 153.04259309
• SMILES: c1(cnc2c(c1)OCCO2)O
• Canonical SMILES: Oc1cc2OCCOc2nc1
• InChI: InChI=1S/C7H7NO3/c9-5-3-6-7(8-4-5)11-2-1-10-6/h3-4,9H,1-2H2
• InChIKey: SKESGGPLKXRSFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261365-65-4
• MDL Number: MFCD18374083
• PubChem SID: 162059324
• PubChem CID: 50990645

CALCULATED PROPERTIES

• Acid pKa: 9.185361
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5589901
• LogD (pH = 7.4): 0.5526567
• Log P: 0.55959815
• Molar Refractivity: 37.1529 cm^3
• Polarizability: 14.417861 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

Product Information

• Empirical Formula (Hill Notation): C7H7NO3

DETAILS

Sigma Aldrich - ADE000034

Other Notes
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