2-[(3-aminopyridin-4-yl)oxy]ethan-1-ol

• ChemBase ID: 44918
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: c1cncc(c1OCCO)N
• Canonical SMILES: OCCOc1ccncc1N
• InChI: InChI=1S/C7H10N2O2/c8-6-5-9-2-1-7(6)11-4-3-10/h1-2,5,10H,3-4,8H2
• InChIKey: OHPAUOSZGRFTCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-aminopyridin-4-yl)oxy]ethan-1-ol
• IUPAC Traditional name: 2-[(3-aminopyridin-4-yl)oxy]ethanol
• Synonyms: 2-(3-Aminopyridin-4-yloxy)ethanol; 2-(3-Aminopyridin-4-yloxy)ethanol

Database IDs

• MDL Number: MFCD11184642
• PubChem SID: 162049681
• PubChem CID: 28890431

CALCULATED PROPERTIES

• Acid pKa: 15.102059
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.741204
• LogD (pH = 7.4): -0.99868244
• Log P: -0.9211258
• Molar Refractivity: 41.357 cm^3
• Polarizability: 15.574453 Å^3
• Polar Surface Area: 68.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - ADE000692

Other Notes
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