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

• ChemBase ID: 38820
• Molecular Formular: C22H16INO4
• Molecular Mass: 485.27121
• Monoisotopic Mass: 485.012406
• SMILES: c1(cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)I)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1C(=O)O)I)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H16INO4/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: ROLACDNYVXPHFY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-iodobenzoic acid; 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-5-iodobenzoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-5-iodobenzoic acid
• Synonyms: Fmoc-2-amino-5-iodobenzoic acid

Database IDs

• MDL Number: MFCD02682211
• PubChem SID: 161002127
• PubChem CID: 24730276

CALCULATED PROPERTIES

• Acid pKa: 3.066249
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.2008297
• LogD (pH = 7.4): 2.136485
• Log P: 5.6026654
• Molar Refractivity: 116.1757 cm^3
• Polarizability: 44.87356 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

Product Information

• Purity: 98%