bis(2-chloroethyl)(ethyl)amine hydrochloride

• ChemBase ID: 290070
• Molecular Formular: C6H14Cl3N
• Molecular Mass: 206.54106
• Monoisotopic Mass: 205.01918249
• SMILES: ClCCN(CCCl)CC.Cl
• Canonical SMILES: ClCCN(CCCl)CC.Cl
• InChI: InChI=1S/C6H13Cl2N.ClH/c1-2-9(5-3-7)6-4-8;/h2-6H2,1H3;1H
• InChIKey: NATUMHLLJZPGJW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: bis(2-chloroethyl)(ethyl)amine hydrochloride
• IUPAC Traditional name: HN1 (nitrogen mustard) hydrochloride
• Synonyms: 2-Chloro-N-(2-chloroethyl)-N-ethylethanamine hydrochloride

Database IDs

• CAS Number: 3590-07-6
• PubChem SID: 180675601
• PubChem CID: 77142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 0.984945
• LogD (pH = 7.4): 1.8403101
• Log P: 1.8759571
• Molar Refractivity: 43.4233 cm^3
• Polarizability: 16.97392 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%