5-{[(tert-butoxy)carbonyl]amino}pentanoic acid

• ChemBase ID: 38475
• Molecular Formular: C10H19NO4
• Molecular Mass: 217.26216
• Monoisotopic Mass: 217.13140809
• SMILES: C(CC(=O)O)CCNC(=O)OC(C)(C)C
• Canonical SMILES: O=C(OC(C)(C)C)NCCCCC(=O)O
• InChI: InChI=1S/C10H19NO4/c1-10(2,3)15-9(14)11-7-5-4-6-8(12)13/h4-7H2,1-3H3,(H,11,14)(H,12,13)
• InChIKey: GFMRZAMDGJIWRB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(tert-butoxy)carbonyl]amino}pentanoic acid
• IUPAC Traditional name: 5-[(tert-butoxycarbonyl)amino]pentanoic acid
• Synonyms: 5-{[(tert-butoxy)carbonyl]amino}pentanoic acid; 5-(Boc-amino)valeric acid; 5-(Boc-amino)pentanoic acid; Boc-5-Ava-OH; Boc-5-aminopentanoic acid; 5-(Boc-氨基)戊酸; 5-(Boc-氨基)颉草酸

Database IDs

• CAS Number: 27219-07-4
• MDL Number: MFCD00076903
• Beilstein Number: 2048862
• PubChem SID: 24871116; 161001782
• PubChem CID: 545848

CALCULATED PROPERTIES

• Acid pKa: 3.91186
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.27940133
• LogD (pH = 7.4): -1.892559
• Log P: 1.3148644
• Molar Refractivity: 54.9318 cm^3
• Polarizability: 21.639687 Å^3
• Polar Surface Area: 75.63 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 43 - 45°C; 48-52 °C(lit.)
• Boiling Point: 160-168 °C/0.8 mmHg(lit.)
• Flash Point: 113 °C; 235.4 °F
• Hydrophobicity(logP): 1.249

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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: ≥99.0% (T); 95%; 97%
• Grade: purum
• Linear Formula: (CH3)3CO2CNH(CH2)4CO2H

DETAILS

Sigma Aldrich - 475351

Packaging
5, 25 g in glass bottle