methyl 2-amino-2-(3-bromophenyl)propanoate

• ChemBase ID: 272168
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: C(C(=O)OC)(c1cc(Br)ccc1)(N)C
• Canonical SMILES: COC(=O)C(c1cccc(c1)Br)(N)C
• InChI: InChI=1S/C10H12BrNO2/c1-10(12,9(13)14-2)7-4-3-5-8(11)6-7/h3-6H,12H2,1-2H3
• InChIKey: SBLKKJBRKIWUQH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-2-(3-bromophenyl)propanoate
• IUPAC Traditional name: methyl 2-amino-2-(3-bromophenyl)propanoate
• Synonyms: methyl 2-amino-2-(3-bromophenyl)propanoate

Database IDs

• MDL Number: MFCD12151658
• PubChem SID: 164328078
• PubChem CID: 50989094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7634327
• LogD (pH = 7.4): 2.025593
• Log P: 2.1363664
• Molar Refractivity: 57.4665 cm^3
• Polarizability: 22.790686 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.949

Product Information

• Purity: 95%