5-bromo-N-(2-methoxyethyl)pyridin-2-amine

• ChemBase ID: 49512
• Molecular Formular: C8H11BrN2O
• Molecular Mass: 231.08974
• Monoisotopic Mass: 230.00547498
• SMILES: n1c(NCCOC)ccc(c1)Br
• Canonical SMILES: COCCNc1ccc(cn1)Br
• InChI: InChI=1S/C8H11BrN2O/c1-12-5-4-10-8-3-2-7(9)6-11-8/h2-3,6H,4-5H2,1H3,(H,10,11)
• InChIKey: YECPICKDQOYKMY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-N-(2-methoxyethyl)pyridin-2-amine
• IUPAC Traditional name: 5-bromo-N-(2-methoxyethyl)pyridin-2-amine
• Synonyms: N-(5-Bromo-2-pyridinyl)-N-(2-methoxyethyl)amine

Database IDs

• MDL Number: MFCD11123673
• PubChem SID: 162054275
• PubChem CID: 29566383

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4640061
• LogD (pH = 7.4): 1.5434654
• Log P: 1.5445862
• Molar Refractivity: 53.0747 cm^3
• Polarizability: 19.648945 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false