4-amino-5-bromo-2-methoxybenzoic acid

• ChemBase ID: 40839
• Molecular Formular: C8H8BrNO3
• Molecular Mass: 246.05802
• Monoisotopic Mass: 244.96875512
• SMILES: c1(c(cc(c(c1)Br)N)OC)C(=O)O
• Canonical SMILES: COc1cc(N)c(cc1C(=O)O)Br
• InChI: InChI=1S/C8H8BrNO3/c1-13-7-3-6(10)5(9)2-4(7)8(11)12/h2-3H,10H2,1H3,(H,11,12)
• InChIKey: WHXLHIGUTBQVOF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-amino-5-bromo-2-methoxybenzoic acid
• IUPAC Traditional name: 4-amino-5-bromo-2-methoxybenzoic acid
• Synonyms: 4-Amino-5-bromo-2-methoxybenzenecarboxylic acid

Database IDs

• CAS Number: 35290-97-2
• MDL Number: MFCD02186027
• PubChem SID: 162045602
• PubChem CID: 618706

CALCULATED PROPERTIES

• Acid pKa: 4.2680035
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.15438174
• LogD (pH = 7.4): -1.5759736
• Log P: 1.4129841
• Molar Refractivity: 52.1006 cm^3
• Polarizability: 19.346737 Å^3
• Polar Surface Area: 72.55 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 186 - 188 °C; 186-188°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%