12-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}dodecanoic acid

• ChemBase ID: 158453
• Molecular Formular: C27H35NO4
• Molecular Mass: 437.5711
• Monoisotopic Mass: 437.25660861
• SMILES: c1ccc2c(c1)c1ccccc1C2COC(=O)NCCCCCCCCCCCC(=O)O
• Canonical SMILES: O=C(OCC1c2ccccc2c2c1cccc2)NCCCCCCCCCCCC(=O)O
• InChI: InChI=1S/C27H35NO4/c29-26(30)18-8-6-4-2-1-3-5-7-13-19-28-27(31)32-20-25-23-16-11-9-14-21(23)22-15-10-12-17-24(22)25/h9-12,14-17,25H,1-8,13,18-20H2,(H,28,31)(H,29,30)
• InChIKey: HVGIKYAQSSNFCH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 12-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}dodecanoic acid
• IUPAC Traditional name: 12-{[(9H-fluoren-9-ylmethoxy)carbonyl]amino}dodecanoic acid
• Synonyms: 12-(Fmoc-amino)dodecanoic acid; Fmoc-12-Ado-OH; 12-(Fmoc-氨基)十二烷酸

Database IDs

• CAS Number: 128917-74-8
• MDL Number: MFCD00235888
• Beilstein Number: 9593537
• PubChem SID: 162252589; 24846411
• PubChem CID: 4243728

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 5.902971
• LogD (pH = 7.4): 4.1438355
• Log P: 6.558776
• Molar Refractivity: 126.3456 cm^3
• Polarizability: 50.585125 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 15
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

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

Product Information

• Purity: ≥98.0% (TLC)
• Empirical Formula (Hill Notation): C27H35NO4