ethyl (3S)-3-amino-3-(4-bromophenyl)propanoate hydrochloride

• ChemBase ID: 285053
• Molecular Formular: C11H15BrClNO2
• Molecular Mass: 308.5993
• Monoisotopic Mass: 306.99746841
• SMILES: C(C(=O)OCC)[C@@H](c1ccc(cc1)Br)N.Cl
• Canonical SMILES: CCOC(=O)C[C@@H](c1ccc(cc1)Br)N.Cl
• InChI: InChI=1S/C11H14BrNO2.ClH/c1-2-15-11(14)7-10(13)8-3-5-9(12)6-4-8;/h3-6,10H,2,7,13H2,1H3;1H/t10-;/m0./s1
• InChIKey: XHINNSPOAIKUHT-PPHPATTJSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04114032
• PubChem SID: 180670584
• PubChem CID: 56828079

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

• Melting Point: 146 - 148°C
• Hydrophobicity(logP): 2.482

Product Information

• Purity: 95%