tert-butyl N-(3-bromopropyl)-N-methylcarbamate

• ChemBase ID: 162957
• Molecular Formular: C9H18BrNO2
• Molecular Mass: 252.14872
• Monoisotopic Mass: 251.05209082
• SMILES: CN(CCCBr)C(=O)OC(C)(C)C
• Canonical SMILES: BrCCCN(C(=O)OC(C)(C)C)C
• InChI: InChI=1S/C9H18BrNO2/c1-9(2,3)13-8(12)11(4)7-5-6-10/h5-7H2,1-4H3
• InChIKey: PIUWBRCCWDAPFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: tert-butyl N-(3-bromopropyl)-N-methylcarbamate
• IUPAC Traditional name: tert-butyl N-(3-bromopropyl)-N-methylcarbamate
• Synonyms: N-(3-Bromopropyl)-N-methylcarbamic Acid 1,1-Dimethylethyl Ester; 3-Bromo-N-methyl-N-boc-propylamine

Database IDs

• CAS Number: 828272-19-1
• PubChem SID: 162257092
• PubChem CID: 46780899

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.0002594
• LogD (pH = 7.4): 2.0002594
• Log P: 2.0002594
• Molar Refractivity: 56.8807 cm^3
• Polarizability: 21.994347 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate

REFERENCES

• Bendale, P., et al.: J. Med. Chem., 50, 4585 (2007)