sodium 2-(6-amino-2-bromo-3-methylphenyl)-2-oxoacetate

• ChemBase ID: 76760
• Molecular Formular: C9H7BrNNaO3
• Molecular Mass: 280.05055
• Monoisotopic Mass: 278.95069937
• SMILES: [O-]C(=O)C(=O)c1c(ccc(c1Br)C)N.[Na+]
• Canonical SMILES: [O-]C(=O)C(=O)c1c(N)ccc(c1Br)C.[Na+]
• InChI: InChI=1S/C9H8BrNO3.Na/c1-4-2-3-5(11)6(7(4)10)8(12)9(13)14;/h2-3H,11H2,1H3,(H,13,14);/q;+1/p-1
• InChIKey: SVCYYAQFXNQGIJ-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: sodium 2-(6-amino-2-bromo-3-methylphenyl)-2-oxoacetate
• IUPAC Traditional name: sodium 2-(6-amino-2-bromo-3-methylphenyl)-2-oxoacetate
• Synonyms: Sodium (6-amino-2-bromo-3-methylphenyl)(oxo)acetate; (6-Amino-2-bromo-3-methylphenyl)(oxo)acetate sodium salt

Database IDs

• MDL Number: MFCD03701391
• PubChem SID: 162041663
• PubChem CID: 23706472

CALCULATED PROPERTIES

• Acid pKa: 1.1573874
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6065895
• LogD (pH = 7.4): -0.92957145
• Log P: 1.9716008
• Molar Refractivity: 66.4572 cm^3
• Polarizability: 20.38609 Å^3
• Polar Surface Area: 83.22 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant