2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)ethoxy]acetic acid

• ChemBase ID: 74384
• Molecular Formular: C21H23NO6
• Molecular Mass: 385.41042
• Monoisotopic Mass: 385.15253746
• SMILES: O(CC1c2c(cccc2)c2c1cccc2)C(=O)NCCOCCOCC(=O)O
• Canonical SMILES: OC(=O)COCCOCCNC(=O)OCC1c2ccccc2c2c1cccc2
• InChI: InChI=1S/C21H23NO6/c23-20(24)14-27-12-11-26-10-9-22-21(25)28-13-19-17-7-3-1-5-15(17)16-6-2-4-8-18(16)19/h1-8,19H,9-14H2,(H,22,25)(H,23,24)
• InChIKey: XQPYRJIMPDBGRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)ethoxy]acetic acid; 2-{2-[2-({[(9H-fluoren-9-yl)methoxy]carbonyl}amino)ethoxy]ethoxy}acetic acid
• IUPAC Traditional name: [2-(2-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}ethoxy)ethoxy]acetic acid
• Synonyms: 8-(Fmoc-amino)-3,6-dioxaoctanoic acid; {2-[2-(Fmoc-amino)ethoxy]ethoxy}acetic acid; [2-[2-(Fmoc-Amino)ethoxy]ethoxy]acetic acid; {2[2-(Fmoc-amino)ethoxy]ethoxy}acetic acid; 芴甲氧羰基氨基-8-氨基-3,6-二氧辛酸; {2-[2-(芴甲氧羰基氨基)乙氧基]乙氧基}乙酸

Database IDs

• CAS Number: 166108-71-0
• MDL Number: MFCD01321015
• PubChem SID: 162039303; 24889971
• PubChem CID: 2756092

CALCULATED PROPERTIES

• Acid pKa: 3.8980422
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7750194
• LogD (pH = 7.4): -0.83199984
• Log P: 2.3826017
• Molar Refractivity: 102.1702 cm^3
• Polarizability: 40.912766 Å^3
• Polar Surface Area: 94.09 Å^2
• Rotatable Bonds: 11
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥95.0% (HPLC); 95+%; 98%
• Empirical Formula (Hill Notation): C21H23NO6

DETAILS

Sigma Aldrich - 95003

Other Notes
Hydrophilic, heterobifunctional spacer1
Packaging
500 mg in poly bottle