3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid

• ChemBase ID: 38834
• Molecular Formular: C22H17NO4
• Molecular Mass: 359.37468
• Monoisotopic Mass: 359.11575803
• SMILES: c1c(cccc1NC(=O)OCC1c2c(c3c1cccc3)cccc2)C(=O)O
• Canonical SMILES: O=C(Nc1cccc(c1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H17NO4/c24-21(25)14-6-5-7-15(12-14)23-22(26)27-13-20-18-10-3-1-8-16(18)17-9-2-4-11-19(17)20/h1-12,20H,13H2,(H,23,26)(H,24,25)
• InChIKey: VFXDSSUGFNVDJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• IUPAC Traditional name: 3-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}benzoic acid
• Synonyms: 3-(Fmoc-amino)benzoic acid; Fmoc-3-Abz-OH; Fmoc-3-Abz-OH; Fmoc-3-氨基苯甲酸

Database IDs

• CAS Number: 185116-42-1
• MDL Number: MFCD00235885
• Beilstein Number: 7226236
• PubChem SID: 24871624; 161002141
• PubChem CID: 1501851

CALCULATED PROPERTIES

• Acid pKa: 3.9121807
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.0797641
• LogD (pH = 7.4): 1.4664643
• Log P: 4.673721
• Molar Refractivity: 102.8132 cm^3
• Polarizability: 39.86848 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥98.0% (HPLC)
• Empirical Formula (Hill Notation): C22H17NO4

DETAILS

Sigma Aldrich - 47952

Packaging
2.5 g in poly bottle