6-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid

• ChemBase ID: 38640
• Molecular Formular: C21H23NO4
• Molecular Mass: 353.41162
• Monoisotopic Mass: 353.16270822
• SMILES: C(CCCCC(=O)O)NC(=O)OCC1c2c(c3c1cccc3)cccc2
• Canonical SMILES: OC(=O)CCCCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO4/c23-20(24)12-2-1-7-13-22-21(25)26-14-19-17-10-5-3-8-15(17)16-9-4-6-11-18(16)19/h3-6,8-11,19H,1-2,7,12-14H2,(H,22,25)(H,23,24)
• InChIKey: FPCPONSZWYDXRD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• IUPAC Traditional name: 6-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}hexanoic acid
• Synonyms: Fmoc-6-Ahx-OH; 6-(Fmoc-amino)caproic acid; 6-(Fmoc-amino)hexanoic acid; Fmoc-6-Ahx-OH; Fmoc-6-氨基己酸; 芴甲氧羰酰基-6-氨基己酸

Database IDs

• CAS Number: 88574-06-5
• MDL Number: MFCD00077045
• Beilstein Number: 5883220
• PubChem SID: 24844918; 161001947
• PubChem CID: 2756087

CALCULATED PROPERTIES

• Acid pKa: 4.190474
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 2.5636592
• LogD (pH = 7.4): 0.8514486
• Log P: 3.891364
• Molar Refractivity: 98.7396 cm^3
• Polarizability: 39.52138 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 9
• 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
• 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: ≥97.0% (HPLC)
• Empirical Formula (Hill Notation): C21H23NO4