3-amino-3-(5-bromofuran-2-yl)propanoic acid

• ChemBase ID: 306928
• Molecular Formular: C7H8BrNO3
• Molecular Mass: 234.04732
• Monoisotopic Mass: 232.96875512
• SMILES: c1(oc(cc1)Br)C(CC(=O)O)N
• Canonical SMILES: NC(c1ccc(o1)Br)CC(=O)O
• InChI: InChI=1S/C7H8BrNO3/c8-6-2-1-5(12-6)4(9)3-7(10)11/h1-2,4H,3,9H2,(H,10,11)
• InChIKey: GHSGHNSPJVMADK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-3-(5-bromofuran-2-yl)propanoic acid
• IUPAC Traditional name: 3-amino-3-(5-bromofuran-2-yl)propanoic acid
• Synonyms: 3-amino-3-(5-bromo-2-furyl)propanoic acid

Database IDs

• CAS Number: 682803-05-0
• MDL Number: MFCD02653298

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.860165
• LogD (pH = 7.4): -1.8988991
• Log P: -1.8607684
• Molar Refractivity: 44.7813 cm^3
• Polarizability: 17.9087 Å^3
• Polar Surface Area: 76.46 Å^2