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

• ChemBase ID: 233587
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: C(=O)(c1ccc(cc1)Br)NCCC(=O)O
• Canonical SMILES: O=C(c1ccc(cc1)Br)NCCC(=O)O
• InChI: InChI=1S/C10H10BrNO3/c11-8-3-1-7(2-4-8)10(15)12-6-5-9(13)14/h1-4H,5-6H2,(H,12,15)(H,13,14)
• InChIKey: AWXOXDFIMZLYSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[(4-bromophenyl)formamido]propanoic acid
• IUPAC Traditional name: 3-[(4-bromophenyl)formamido]propanoic acid
• Synonyms: 3-[(4-bromobenzoyl)amino]propanoic acid

Database IDs

• MDL Number: MFCD00448700
• PubChem SID: 164289497
• PubChem CID: 603875

CALCULATED PROPERTIES

• Acid pKa: 3.2196207
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.7275705
• LogD (pH = 7.4): -1.9106237
• Log P: 1.5313108
• Molar Refractivity: 58.4399 cm^3
• Polarizability: 22.186789 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 142 - 144°C
• Hydrophobicity(logP): 1.786

Product Information

• Purity: 95%