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

• ChemBase ID: 54431
• Molecular Formular: C7H8N2O2
• Molecular Mass: 152.15062
• Monoisotopic Mass: 152.05857751
• SMILES: c1(cnc2c(c1)OCCO2)N
• Canonical SMILES: Nc1cc2OCCOc2nc1
• InChI: InChI=1S/C7H8N2O2/c8-5-3-6-7(9-4-5)11-2-1-10-6/h3-4H,1-2,8H2
• InChIKey: JQLQPQVNTADVBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1261365-47-2
• MDL Number: MFCD18374085
• PubChem SID: 162059194
• PubChem CID: 50989681

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.03257569
• LogD (pH = 7.4): 0.034216527
• Log P: 0.03423749
• Molar Refractivity: 39.8724 cm^3
• Polarizability: 14.921707 Å^3
• Polar Surface Area: 57.37 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): C7H8N2O2

DETAILS

Sigma Aldrich - ADE000038

Other Notes
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