methyl 2-[(5-bromopyridin-2-yl)amino]acetate

• ChemBase ID: 286425
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: n1c(NCC(=O)OC)ccc(c1)Br
• Canonical SMILES: COC(=O)CNc1ccc(cn1)Br
• InChI: InChI=1S/C8H9BrN2O2/c1-13-8(12)5-11-7-3-2-6(9)4-10-7/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: YEUURHOSIOKYFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(5-bromopyridin-2-yl)amino]acetate
• IUPAC Traditional name: methyl 2-[(5-bromopyridin-2-yl)amino]acetate
• Synonyms: methyl 2-[(5-bromopyridin-2-yl)amino]acetate

Database IDs

• MDL Number: MFCD11122615
• PubChem SID: 180671956
• PubChem CID: 22139049

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2153516
• LogD (pH = 7.4): 1.2154379
• Log P: 1.2154391
• Molar Refractivity: 52.8849 cm^3
• Polarizability: 19.82071 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 105 - 107°C
• Hydrophobicity(logP): 1.863

Product Information

• Purity: 95%