2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,5-dimethoxybenzoic acid

• ChemBase ID: 38814
• Molecular Formular: C24H21NO6
• Molecular Mass: 419.42664
• Monoisotopic Mass: 419.1368874
• SMILES: c1(cc(c(cc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)OC)OC)C(=O)O
• Canonical SMILES: COc1cc(NC(=O)OCC2c3ccccc3c3c2cccc3)c(cc1OC)C(=O)O
• InChI: InChI=1S/C24H21NO6/c1-29-21-11-18(23(26)27)20(12-22(21)30-2)25-24(28)31-13-19-16-9-5-3-7-14(16)15-8-4-6-10-17(15)19/h3-12,19H,13H2,1-2H3,(H,25,28)(H,26,27)
• InChIKey: QTKHOIFQEMJVHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,5-dimethoxybenzoic acid; 2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)-4,5-dimethoxybenzoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}-4,5-dimethoxybenzoic acid
• Synonyms: 2-N-Fmoc-amino-4,5-dimethoxybenzoic acid; Fmoc-2-amino-4,5-dimethoxybenzoic acid

Database IDs

• MDL Number: MFCD02682187
• PubChem SID: 161002121
• PubChem CID: 22569029

CALCULATED PROPERTIES

• Acid pKa: 3.270342
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): 2.147416
• LogD (pH = 7.4): 0.9261622
• Log P: 4.3583784
• Molar Refractivity: 115.7396 cm^3
• Polarizability: 44.902588 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 98%