2-{2-[(3-bromo-2,4,6-trimethylphenyl)amino]-N-(carboxymethyl)acetamido}acetic acid

• ChemBase ID: 302442
• Molecular Formular: C15H19BrN2O5
• Molecular Mass: 387.22576
• Monoisotopic Mass: 386.04773372
• SMILES: Cc1cc(c(c(c1NCC(=O)N(CC(=O)O)CC(=O)O)C)Br)C
• Canonical SMILES: OC(=O)CN(C(=O)CNc1c(C)cc(c(c1C)Br)C)CC(=O)O
• InChI: InChI=1S/C15H19BrN2O5/c1-8-4-9(2)15(10(3)14(8)16)17-5-11(19)18(6-12(20)21)7-13(22)23/h4,17H,5-7H2,1-3H3,(H,20,21)(H,22,23)
• InChIKey: KIRQQVBLOJBVOW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{2-[(3-bromo-2,4,6-trimethylphenyl)amino]-N-(carboxymethyl)acetamido}acetic acid
• IUPAC Traditional name: {2-[(3-bromo-2,4,6-trimethylphenyl)amino]-N-(carboxymethyl)acetamido}acetic acid
• Synonyms: Mebrofenin; (3-Bromo-2,4,6-trimethylphenylcarbamoyl)methyliminodiacetic acid; (3-溴-2,4,6-三甲基苯氨羰基)甲基亚氨基二乙酸

Database IDs

• CAS Number: 78266-06-5
• EC Number: 278-877-6
• MDL Number: MFCD00216974

CALCULATED PROPERTIES

• Acid pKa: 3.0658026
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -2.5393271
• LogD (pH = 7.4): -5.012869
• Log P: 1.3341309
• Molar Refractivity: 88.8676 cm^3
• Polarizability: 33.10073 Å^3
• Polar Surface Area: 106.94 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 192-196°C

Safety Information

• RTECS: MB9121850
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98+%