5-bromo-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid

• ChemBase ID: 38817
• Molecular Formular: C22H16BrNO4
• Molecular Mass: 438.27074
• Monoisotopic Mass: 437.02627
• SMILES: c1(cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)Br)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C(=O)O)Br)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H16BrNO4/c23-13-9-10-20(18(11-13)21(25)26)24-22(27)28-12-19-16-7-3-1-5-14(16)15-6-2-4-8-17(15)19/h1-11,19H,12H2,(H,24,27)(H,25,26)
• InChIKey: DJPIQOAAQHUHOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 5-bromo-2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• Synonyms: Fmoc-2-amino-5-bromobenzoic acid

Database IDs

• MDL Number: MFCD02682151
• PubChem SID: 161002124
• PubChem CID: 10873832

CALCULATED PROPERTIES

• Acid pKa: 3.0574172
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0325005
• LogD (pH = 7.4): 1.975106
• Log P: 5.4424734
• Molar Refractivity: 110.436 cm^3
• Polarizability: 42.571423 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false