2-[(5-bromo-2-hydroxyphenyl)formamido]acetic acid

• ChemBase ID: 134592
• Molecular Formular: C9H8BrNO4
• Molecular Mass: 274.06812
• Monoisotopic Mass: 272.96366974
• SMILES: c1cc(c(cc1Br)C(=O)NCC(=O)O)O
• Canonical SMILES: Oc1ccc(cc1C(=O)NCC(=O)O)Br
• InChI: InChI=1S/C9H8BrNO4/c10-5-1-2-7(12)6(3-5)9(15)11-4-8(13)14/h1-3,12H,4H2,(H,11,15)(H,13,14)
• InChIKey: MLEJEEMJARTMHI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-bromo-2-hydroxyphenyl)formamido]acetic acid
• IUPAC Traditional name: [(5-bromo-2-hydroxyphenyl)formamido]acetic acid
• Synonyms: 5-Bromo-2-hydroxyhippuric acid; 5-溴-2-羟基马尿酸

Database IDs

• CAS Number: 69507-30-8
• MDL Number: MFCD03544728
• PubChem SID: 24881052; 162228868
• PubChem CID: 887920

CALCULATED PROPERTIES

• Acid pKa: 2.4651308
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -1.2762588
• LogD (pH = 7.4): -2.026882
• Log P: 1.6407328
• Molar Refractivity: 55.7214 cm^3
• Polarizability: 21.10274 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 211-215 °C(lit.)

Safety Information

• German water hazard class: 3
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302

Product Information

• Purity: 97%
• Linear Formula: BrC6H3(OH)CONHCH2CO2H