4-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}benzoic acid

• ChemBase ID: 38841
• Molecular Formular: C23H19NO4
• Molecular Mass: 373.40126
• Monoisotopic Mass: 373.13140809
• SMILES: c1cc(ccc1N(C)C(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(N(c1ccc(cc1)C(=O)O)C)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C23H19NO4/c1-24(16-12-10-15(11-13-16)22(25)26)23(27)28-14-21-19-8-4-2-6-17(19)18-7-3-5-9-20(18)21/h2-13,21H,14H2,1H3,(H,25,26)
• InChIKey: HQOGMQFPENTFMI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}benzoic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl](methyl)amino}benzoic acid
• Synonyms: Fmoc-4-methylaminobenzoic acid; 4-(N-Fmoc-methylamino)benzoic acid; 4-(N-Fmoc-甲氨基)苯甲酸

Database IDs

• CAS Number: 160977-92-4
• MDL Number: MFCD04972272
• PubChem SID: 161002148
• PubChem CID: 17750446

CALCULATED PROPERTIES

• Acid pKa: 4.1029973
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.1269026
• LogD (pH = 7.4): 1.4407333
• Log P: 4.537787
• Molar Refractivity: 105.9291 cm^3
• Polarizability: 41.711693 Å^3
• Polar Surface Area: 66.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 97%