3-[(4-bromophenyl)amino]propanoic acid

• ChemBase ID: 804994
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(=O)(CCNc1ccc(cc1)Br)O
• Canonical SMILES: OC(=O)CCNc1ccc(cc1)Br
• InChI: InChI=1S/C9H10BrNO2/c10-7-1-3-8(4-2-7)11-6-5-9(12)13/h1-4,11H,5-6H2,(H,12,13)
• InChIKey: MRQMMZRTPYMDPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)amino]propanoic acid
• IUPAC Traditional name: 3-[(4-bromophenyl)amino]propanoic acid
• Synonyms: 3-(4-BROMOPHENYLAMINO)PROPANOIC ACID

Database IDs

• CAS Number: 90561-83-4

CALCULATED PROPERTIES

• Acid pKa: 3.3153782
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.05730125
• LogD (pH = 7.4): -1.374508
• Log P: 0.6696355
• Molar Refractivity: 54.6586 cm^3
• Polarizability: 20.401163 Å^3
• Polar Surface Area: 49.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%