methyl 2-(4-bromophenyl)-2-[(2-methoxyethyl)amino]acetate

• ChemBase ID: 277265
• Molecular Formular: C12H16BrNO3
• Molecular Mass: 302.16434
• Monoisotopic Mass: 301.03135538
• SMILES: C(=O)(C(c1ccc(cc1)Br)NCCOC)OC
• Canonical SMILES: COC(=O)C(c1ccc(cc1)Br)NCCOC
• InChI: InChI=1S/C12H16BrNO3/c1-16-8-7-14-11(12(15)17-2)9-3-5-10(13)6-4-9/h3-6,11,14H,7-8H2,1-2H3
• InChIKey: BEHSYKZARMNMOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-bromophenyl)-2-[(2-methoxyethyl)amino]acetate
• IUPAC Traditional name: methyl 2-(4-bromophenyl)-2-[(2-methoxyethyl)amino]acetate
• Synonyms: methyl 2-(4-bromophenyl)-2-[(2-methoxyethyl)amino]acetate

Database IDs

• MDL Number: MFCD17502570
• PubChem SID: 164333175
• PubChem CID: 54594585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.892319
• LogD (pH = 7.4): 2.0860796
• Log P: 2.0892055
• Molar Refractivity: 68.5713 cm^3
• Polarizability: 27.18234 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.335

Product Information

• Purity: 95%