methyl 2-(4-aminophenyl)-2-bromoacetate

• ChemBase ID: 814604
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: O(C(=O)C(Br)c1ccc(cc1)N)C
• Canonical SMILES: COC(=O)C(c1ccc(cc1)N)Br
• InChI: InChI=1S/C9H10BrNO2/c1-13-9(12)8(10)6-2-4-7(11)5-3-6/h2-5,8H,11H2,1H3
• InChIKey: HMFVOYFBSVGWNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(4-aminophenyl)-2-bromoacetate
• IUPAC Traditional name: methyl 2-(4-aminophenyl)-2-bromoacetate
• Synonyms: methyl 2-(4-aminophenyl)-2-bromoacetate

Database IDs

• CAS Number: 1196154-73-0

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.7383758
• LogD (pH = 7.4): 1.7527051
• Log P: 1.7528908
• Molar Refractivity: 54.2078 cm^3
• Polarizability: 20.545341 Å^3
• Polar Surface Area: 52.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%