2-(5-bromopyridin-2-yl)-2,2-dimethoxyethan-1-amine

• ChemBase ID: 811918
• Molecular Formular: C9H13BrN2O2
• Molecular Mass: 261.11572
• Monoisotopic Mass: 260.01603967
• SMILES: C(C(OC)(OC)c1ncc(cc1)Br)N
• Canonical SMILES: COC(c1ccc(cn1)Br)(OC)CN
• InChI: InChI=1S/C9H13BrN2O2/c1-13-9(6-11,14-2)8-4-3-7(10)5-12-8/h3-5H,6,11H2,1-2H3
• InChIKey: QSWMJRMNGDCQKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-bromopyridin-2-yl)-2,2-dimethoxyethan-1-amine
• IUPAC Traditional name: 2-(5-bromopyridin-2-yl)-2,2-dimethoxyethanamine
• Synonyms: (5-BROMOPYRIDIN-2-YL)-2-DIMETHOXYETHYL AMINE

Database IDs

• CAS Number: 474708-93-5

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.95943993
• LogD (pH = 7.4): 0.72871137
• Log P: 1.5021788
• Molar Refractivity: 56.5575 cm^3
• Polarizability: 22.569248 Å^3
• Polar Surface Area: 57.37 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%