ethyl (3R)-3-amino-3-(4-bromophenyl)propanoate

• ChemBase ID: 269620
• Molecular Formular: C11H14BrNO2
• Molecular Mass: 272.13836
• Monoisotopic Mass: 271.02079069
• SMILES: C(C(=O)OCC)[C@H](c1ccc(cc1)Br)N
• Canonical SMILES: CCOC(=O)C[C@H](c1ccc(cc1)Br)N
• InChI: InChI=1S/C11H14BrNO2/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8/h3-6,10H,2,7,13H2,1H3/t10-/m1/s1
• InChIKey: ZWLFFTWOHGTGEB-SNVBAGLBSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl (3R)-3-amino-3-(4-bromophenyl)propanoate
• IUPAC Traditional name: ethyl (3R)-3-amino-3-(4-bromophenyl)propanoate
• Synonyms: ethyl (3R)-3-amino-3-(4-bromophenyl)propanoate

Database IDs

• MDL Number: MFCD11045646
• PubChem SID: 164325530
• PubChem CID: 7020568

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.6983945
• LogD (pH = 7.4): 0.7434283
• Log P: 2.145232
• Molar Refractivity: 62.1261 cm^3
• Polarizability: 24.610601 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%