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

• ChemBase ID: 152741
• Molecular Formular: C22H18N2O4
• Molecular Mass: 374.38932
• Monoisotopic Mass: 374.12665707
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NNc1ccc(cc1)C(=O)O
• Canonical SMILES: O=C(NNc1ccc(cc1)C(=O)O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C22H18N2O4/c25-21(26)14-9-11-15(12-10-14)23-24-22(27)28-13-20-18-7-3-1-5-16(18)17-6-2-4-8-19(17)20/h1-12,20,23H,13H2,(H,24,27)(H,25,26)
• InChIKey: MLVJMSRGLQCZDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}amino)benzoic acid
• IUPAC Traditional name: 4-({[(9H-fluoren-9-ylmethoxy)carbonyl]amino}amino)benzoic acid
• Synonyms: 4-(2-Fmoc-hydrazino)benzoic acid; 4-(2-氨基保护羧基)苯甲酸

Database IDs

• CAS Number: 214475-53-3
• MDL Number: MFCD02179643
• Beilstein Number: 8082614
• PubChem SID: 162246884; 24850439
• PubChem CID: 2756155

CALCULATED PROPERTIES

• LogD (pH = 5.5): 3.6141698
• LogD (pH = 7.4): 1.8369936
• Log P: 4.5346794
• Molar Refractivity: 106.0387 cm^3
• Polarizability: 41.012917 Å^3
• Polar Surface Area: 87.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• Acid pKa: 4.63398
• H Acceptors: 4
• H Donor: 3

PROPERTIES

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥95.0% (HPLC)
• Impurities: ≤1% water; ≤5% residual solvent
• Empirical Formula (Hill Notation): C22H18N2O4

DETAILS

Sigma Aldrich - 17336

Packaging
1 g in poly tube