methyl 3-amino-3-(4-bromophenyl)propanoate

• ChemBase ID: 42149
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(C(=O)OC)C(c1ccc(cc1)Br)N
• Canonical SMILES: COC(=O)CC(c1ccc(cc1)Br)N
• InChI: InChI=1S/C10H12BrNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-5,9H,6,12H2,1H3
• InChIKey: PNQOPUGACIDGKL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-amino-3-(4-bromophenyl)propanoate
• IUPAC Traditional name: methyl 3-amino-3-(4-bromophenyl)propanoate
• Synonyms: Methyl 3-amino-3-(4-bromophenyl)propanoate

Database IDs

• MDL Number: MFCD02286059
• PubChem SID: 162046912
• PubChem CID: 2764290

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.0552044
• LogD (pH = 7.4): 0.386615
• Log P: 1.788424
• Molar Refractivity: 57.3775 cm^3
• Polarizability: 22.792324 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 48 - 49 °C; 48-49°C
• Hydrophobicity(logP): 1.953

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%