5-bromo-2-(methylamino)benzoic acid

• ChemBase ID: 312605
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: c1(C(=O)O)c(ccc(c1)Br)NC
• Canonical SMILES: CNc1ccc(cc1C(=O)O)Br
• InChI: InChI=1S/C8H8BrNO2/c1-10-7-3-2-5(9)4-6(7)8(11)12/h2-4,10H,1H3,(H,11,12)
• InChIKey: SIAWPBGFCFNHCS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-(methylamino)benzoic acid
• IUPAC Traditional name: 5-bromo-2-(methylamino)benzoic acid
• Synonyms: 5-bromo-2-(methylamino)benzoic acid

Database IDs

• CAS Number: 22721-16-0
• MDL Number: MFCD07439747

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.4645208
• LogD (pH = 7.4): -0.28528988
• Log P: 2.5223594
• Molar Refractivity: 51.1308 cm^3
• Polarizability: 18.572783 Å^3
• Polar Surface Area: 49.33 Å^2