tert-butyl N-(4-hydroxybutyl)carbamate

• ChemBase ID: 42003
• Molecular Formular: C9H19NO3
• Molecular Mass: 189.25206
• Monoisotopic Mass: 189.13649347
• SMILES: C(=O)(OC(C)(C)C)NCCCCO
• Canonical SMILES: OCCCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C9H19NO3/c1-9(2,3)13-8(12)10-6-4-5-7-11/h11H,4-7H2,1-3H3,(H,10,12)
• InChIKey: LIYMTLVBAVHPBU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(4-hydroxybutyl)carbamate
• IUPAC Traditional name: tert-butyl N-(4-hydroxybutyl)carbamate
• Synonyms: tert-Butyl N-(4-hydroxybutyl)carbamate; tert-Butyl N-(4-hydroxybutyl)carbamate; 4-(Boc-amino)-1-butanol; N-(4-Hydroxybutyl)carbamic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl (4-Hydroxybutyl)carbamate; 4-(t-Boc-amino)-1-butanol; N-(4-羟丁基)氨基甲酸叔丁酯; 4-(Boc-氨基)-1-丁醇

Database IDs

• CAS Number: 75178-87-9
• MDL Number: MFCD01861334
• Beilstein Number: 3603307
• PubChem SID: 162046766; 24849275
• PubChem CID: 545141

CALCULATED PROPERTIES

• Acid pKa: 15.651998
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.7538589
• LogD (pH = 7.4): 0.7538589
• Log P: 0.7538589
• Molar Refractivity: 50.5941 cm^3
• Polarizability: 19.85728 Å^3
• Polar Surface Area: 58.56 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Light Yellow Liquid
• Melting Point: Oil
• Density: 1.02 g/mL at 20 °C(lit.)

Safety Information

• Storage Warning: IRRITANT
• German water hazard class: 3
• TSCA Listed: false
• Personal Protective Equipment: Eyeshields, Gloves
• Storage Temperature: 2-8°C

Product Information

• Purity: >95%; ≥98.0% (GC)
• Linear Formula: (CH3)3CO2CNH(CH2)4OH

DETAILS

Sigma Aldrich - 15302

Application
Building block for spermidine analogues1
Packaging
1, 5 mL in glass bottle

Toronto Research Chemicals - B620825

An intermediate for the synthesis of polymers used for in vivo delivery polyconjugate systems.

REFERENCES

• Antonopoulou, G., et al.: Bioorg. Med. Chem., 16, 10257 (2008)