tert-butyl N-(3-hydroxypropyl)carbamate

• ChemBase ID: 150509
• Molecular Formular: C8H17NO3
• Molecular Mass: 175.22548
• Monoisotopic Mass: 175.12084341
• SMILES: CC(C)(C)OC(=O)NCCCO
• Canonical SMILES: OCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C8H17NO3/c1-8(2,3)12-7(11)9-5-4-6-10/h10H,4-6H2,1-3H3,(H,9,11)
• InChIKey: XDJCYKMWJCYQJM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-hydroxypropyl)carbamate
• IUPAC Traditional name: tert-butyl N-(3-hydroxypropyl)carbamate
• Synonyms: tert-Butyl N-(3-hydroxypropyl)carbamate; 3-(Boc-amino)-1-propanol; 3-(BOC-AMINO)-1-PROPANOL; tert-butyl N-(3-hydroxypropyl)carbamate; N-(3-羟丙基)氨基甲酸叔丁酯; 3-(Boc-氨基)-1-丙醇

Database IDs

• CAS Number: 58885-58-8
• MDL Number: MFCD00191883
• Beilstein Number: 1860807
• PubChem SID: 162244670; 24866076; 24849353
• PubChem CID: 3838134

CALCULATED PROPERTIES

• Acid pKa: 15.531994
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.23649625
• LogD (pH = 7.4): 0.23649624
• Log P: 0.23649625
• Molar Refractivity: 45.9495 cm^3
• Polarizability: 18.026667 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Flash Point: 109 °C; 228.2 °F
• Density: 1.025 g/mL at 20 °C(lit.)
• Refractive Index: n20/D 1.453
• Hydrophobicity(logP): 0.836

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves; Eyeshields, Gloves, half-mask respirator (US), multi-purpose combination respirator cartridge (US)

Product Information

• Purity: ≥95.0% (GC); 95%; 97%; 98%
• Grade: purum
• Linear Formula: (CH3)3COC(O)NHCH2CH2CH2OH

DETAILS

Sigma Aldrich - 416444

Packaging
10, 50 mL in glass bottle
Application
Amine protected, difunctional reagent employed in the synthesis of phosphatidyl ethanolamines and ornithine.1,2

Sigma Aldrich - 15354

Other Notes
Building block for spermidine analogues;1 oxidation to the aldehyde.2