3-bromo-N-(3-ethoxypropyl)pyridin-2-amine

• ChemBase ID: 276805
• Molecular Formular: C10H15BrN2O
• Molecular Mass: 259.1429
• Monoisotopic Mass: 258.03677511
• SMILES: c1(ncccc1Br)NCCCOCC
• Canonical SMILES: CCOCCCNc1ncccc1Br
• InChI: InChI=1S/C10H15BrN2O/c1-2-14-8-4-7-13-10-9(11)5-3-6-12-10/h3,5-6H,2,4,7-8H2,1H3,(H,12,13)
• InChIKey: DIIFVYQAYCDZOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-N-(3-ethoxypropyl)pyridin-2-amine
• IUPAC Traditional name: 3-bromo-N-(3-ethoxypropyl)pyridin-2-amine
• Synonyms: 3-bromo-N-(3-ethoxypropyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD14696417
• PubChem SID: 164332715
• PubChem CID: 54594354

CALCULATED PROPERTIES

• Acid pKa: 19.856089
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8404713
• LogD (pH = 7.4): 1.959584
• Log P: 1.9613539
• Molar Refractivity: 62.6887 cm^3
• Polarizability: 23.281057 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.856

Product Information

• Purity: 95%