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

• ChemBase ID: 38839
• Molecular Formular: C22H17NO4
• Molecular Mass: 359.37468
• Monoisotopic Mass: 359.11575803
• SMILES: c1cc(ccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(Nc1ccc(cc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H17NO4/c24-21(25)14-9-11-15(12-10-14)23-22(26)27-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20H,13H2,(H,23,26)(H,24,25)
• InChIKey: VGSYYBSAOANSLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 4-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• Synonyms: 4-(Fmoc-amino)benzoic acid; Fmoc-4-Abz-OH; Fmoc-4-Abz-OH; 4-Fmoc-氨基苯甲酸

Database IDs

• CAS Number: 185116-43-2
• MDL Number: MFCD00144888
• Beilstein Number: 7722986
• PubChem SID: 161002146; 24870866
• PubChem CID: 2756082

CALCULATED PROPERTIES

• Acid pKa: 4.116877
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.276075
• LogD (pH = 7.4): 1.5854663
• Log P: 4.673721
• Molar Refractivity: 102.8132 cm^3
• Polarizability: 39.86855 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥96.0% (TLC)
• Empirical Formula (Hill Notation): C22H17NO4

DETAILS

Sigma Aldrich - 47307

Packaging
1 g in poly tube