6-bromo-5-ethoxypyridin-3-amine

• ChemBase ID: 68093
• Molecular Formular: C7H9BrN2O
• Molecular Mass: 217.06316
• Monoisotopic Mass: 215.98982492
• SMILES: c1c(cc(c(n1)Br)OCC)N
• Canonical SMILES: CCOc1cc(N)cnc1Br
• InChI: InChI=1S/C7H9BrN2O/c1-2-11-6-3-5(9)4-10-7(6)8/h3-4H,2,9H2,1H3
• InChIKey: LSIQERKPZZVZOJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-5-ethoxypyridin-3-amine
• IUPAC Traditional name: 6-bromo-5-ethoxypyridin-3-amine
• Synonyms: 6-Bromo-5-ethoxypyridin-3-amine; 6-Bromo-5-ethoxypyridin-3-ylamine

Database IDs

• CAS Number: 1020253-84-2; 773-37-5
• MDL Number: MFCD11617935
• PubChem SID: 162033825
• PubChem CID: 45789828

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0999899
• LogD (pH = 7.4): 1.1000578
• Log P: 1.1000588
• Molar Refractivity: 48.2783 cm^3
• Polarizability: 17.885695 Å^3
• Polar Surface Area: 48.14 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%