tert-butyl N-(2-chloroethyl)carbamate

• ChemBase ID: 45084
• Molecular Formular: C7H14ClNO2
• Molecular Mass: 179.64456
• Monoisotopic Mass: 179.07130637
• SMILES: C(=O)(OC(C)(C)C)NCCCl
• Canonical SMILES: ClCCNC(=O)OC(C)(C)C
• InChI: InChI=1S/C7H14ClNO2/c1-7(2,3)11-6(10)9-5-4-8/h4-5H2,1-3H3,(H,9,10)
• InChIKey: VACLTXTYDFLHJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(2-chloroethyl)carbamate
• IUPAC Traditional name: tert-butyl N-(2-chloroethyl)carbamate
• Synonyms: N-Boc-2-chloroethylamine; N-(2-Chloroethyl)carbamic Acid 1,1-Dimethylethyl Ester; 2-[(tert-Butoxycarbonyl)amino]-1-chloroethane; N-(tert-Butoxycarbonyl)-2-chloroethylamine; N-t-Butoxycarbonyl-2-chloroethylamine; tert-Butyl N-(2-chloroethyl)carbamate; 1-Amino-2-chloroethane, N-BOC protected; tert-Butyl (2-chloroethyl)carbamate

Database IDs

• CAS Number: 71999-74-1
• MDL Number: MFCD04004074
• PubChem SID: 162049847
• PubChem CID: 3795708

CALCULATED PROPERTIES

• Log P: 1.5311284
• Molar Refractivity: 44.1351 cm^3
• Polarizability: 17.416246 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 14.013281
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.5311284
• LogD (pH = 7.4): 1.5311283

PROPERTIES

Physical Property

• Solubility: Chloroform; Methanol
• Apperance: Clear Yellow Oil
• Melting Point: Oil
• Hydrophobicity(logP): 1.671

Safety Information

• Storage Condition: Refrigerator
• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: >95%; 95%; 95+%; 98%

DETAILS

Toronto Research Chemicals - B690645

Carbamic acid derivative used in the preparation of neurotransmitter receptor agonists with antagonist potential as well as anti-cancer agents.

REFERENCES

• Crumrine, D. et al.: Neurochem. Res., 22, 107 (1997)
• Chackal, S. et al.: J. Enzyme Med. Chem., 18, 95 (1997)