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

• ChemBase ID: 38828
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1cccc(c1N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: CN(c1ccccc1C(=O)O)C(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4/c1-24(21-13-7-6-12-19(21)22(25)26)23(27)28-14-20-17-10-4-2-8-15(17)16-9-3-5-11-18(16)20/h2-13,20H,14H2,1H3,(H,25,26)
• InChIKey: WYCXAHWYARJRQK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}benzoic acid
• IUPAC Traditional name: 2-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}benzoic acid
• Synonyms: Fmoc-N-methylaminobenzoic acid

Database IDs

• CAS Number: 120467-46-1
• MDL Number: MFCD04972602
• PubChem SID: 161002135
• PubChem CID: 14017356

CALCULATED PROPERTIES

• Acid pKa: 3.1707325
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.2329483
• LogD (pH = 7.4): 1.0873188
• Log P: 4.537787
• Molar Refractivity: 105.9291 cm^3
• Polarizability: 41.71399 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false