methyl 2-[(2,4,6-tribromophenyl)amino]acetate

• ChemBase ID: 33231
• Molecular Formular: C9H8Br3NO2
• Molecular Mass: 401.87732
• Monoisotopic Mass: 398.8105145
• SMILES: c1(c(cc(cc1Br)Br)Br)NCC(=O)OC
• Canonical SMILES: COC(=O)CNc1c(Br)cc(cc1Br)Br
• InChI: InChI=1S/C9H8Br3NO2/c1-15-8(14)4-13-9-6(11)2-5(10)3-7(9)12/h2-3,13H,4H2,1H3
• InChIKey: JCZKFWWBROUJEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(2,4,6-tribromophenyl)amino]acetate
• IUPAC Traditional name: methyl 2-[(2,4,6-tribromophenyl)amino]acetate
• Synonyms: Methyl [(2,4,6-tribromophenyl)amino]acetate

Database IDs

• MDL Number: MFCD00449022
• PubChem SID: 160996538
• PubChem CID: 25219125

CALCULATED PROPERTIES

• LogD (pH = 7.4): 3.376156
• Log P: 3.3761592
• Molar Refractivity: 69.9739 cm^3
• Polarizability: 26.87336 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 12.534003
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.3761592

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false