8-{[(tert-butoxy)carbonyl]amino}octanoic acid

• ChemBase ID: 38477
• Molecular Formular: C13H25NO4
• Molecular Mass: 259.3419
• Monoisotopic Mass: 259.17835829
• SMILES: C(CCCCCCC(=O)O)NC(=O)OC(C)(C)C
• Canonical SMILES: OC(=O)CCCCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C13H25NO4/c1-13(2,3)18-12(17)14-10-8-6-4-5-7-9-11(15)16/h4-10H2,1-3H3,(H,14,17)(H,15,16)
• InChIKey: FPRZYWCRQHFPSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-{[(tert-butoxy)carbonyl]amino}octanoic acid
• IUPAC Traditional name: 8-[(tert-butoxycarbonyl)amino]octanoic acid
• Synonyms: 8-(Boc-amino)caprylic acid; 8-(Boc-amino)octanoic acid; Boc-8-Aoc-OH; Boc-8-aminooctanoic acid; 8-(Boc-氨基)羊脂酸; 8-(Boc-氨基)辛酸

Database IDs

• CAS Number: 30100-16-4
• MDL Number: MFCD00270350
• Beilstein Number: 2268966
• PubChem SID: 161001784; 24848964
• PubChem CID: 546215

CALCULATED PROPERTIES

• Acid pKa: 4.931998
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.9771038
• LogD (pH = 7.4): 0.215243
• Log P: 2.6485705
• Molar Refractivity: 68.7348 cm^3
• Polarizability: 27.126339 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 56-59 °C

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97.0%
• Linear Formula: (CH3)3CO2CNH(CH2)7CO2H

DETAILS

Sigma Aldrich - 14972

Other Notes
Reagent to introduce a protected ω-amino alkyl spacer. Longer spacer arms often impart increased activity to the substrate.1
Packaging
1 g in poly tube