ethyl 2-amino-2-(3-bromo-4-methoxyphenyl)acetate hydrochloride

• ChemBase ID: 247958
• Molecular Formular: C11H15BrClNO3
• Molecular Mass: 324.5987
• Monoisotopic Mass: 322.99238303
• SMILES: c1(C(C(=O)OCC)N)cc(c(cc1)OC)Br.Cl
• Canonical SMILES: CCOC(=O)C(c1ccc(c(c1)Br)OC)N.Cl
• InChI: InChI=1S/C11H14BrNO3.ClH/c1-3-16-11(14)10(13)7-4-5-9(15-2)8(12)6-7;/h4-6,10H,3,13H2,1-2H3;1H
• InChIKey: WLBPDRHRQOVLSF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-amino-2-(3-bromo-4-methoxyphenyl)acetate hydrochloride
• IUPAC Traditional name: ethyl 2-amino-2-(3-bromo-4-methoxyphenyl)acetate hydrochloride
• Synonyms: ethyl 2-amino-2-(3-bromo-4-methoxyphenyl)acetate hydrochloride

Database IDs

• PubChem SID: 164303868
• PubChem CID: 71758344

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.7663884
• LogD (pH = 7.4): 1.8376755
• Log P: 1.9027373
• Molar Refractivity: 63.965 cm^3
• Polarizability: 25.35775 Å^3
• Polar Surface Area: 61.55 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.998

Product Information

• Purity: 95%