5-bromo-N-(2,2-dimethoxyethyl)pyridin-2-amine

• ChemBase ID: 92161
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: n1c(ccc(c1)Br)NCC(OC)OC
• Canonical SMILES: COC(CNc1ccc(cn1)Br)OC
• InChI: InChI=1S/C9H13BrN2O2/c1-13-9(14-2)6-12-8-4-3-7(10)5-11-8/h3-5,9H,6H2,1-2H3,(H,11,12)
• InChIKey: BKWCRQLPLJHUSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2,2-dimethoxyethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(2,2-dimethoxyethyl)pyridin-2-amine
• Synonyms: (5-Bromopyridin-2-yl)-2-dimethoxyethylamine; 5-Bromo-N-(2,2-dimethoxyethyl)pyridin-2-amine

Database IDs

• MDL Number: MFCD06657727
• PubChem SID: 162078859
• PubChem CID: 16414251

CALCULATED PROPERTIES

• Acid pKa: 18.360977
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7474333
• LogD (pH = 7.4): 1.8224369
• Log P: 1.8234887
• Molar Refractivity: 58.8558 cm^3
• Polarizability: 22.226673 Å^3
• Polar Surface Area: 43.38 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant