2-[(2-chloroethyl)(ethyl)amino]ethyl acetate hydrochloride

• ChemBase ID: 133260
• Molecular Formular: C8H17Cl2NO2
• Molecular Mass: 230.13208
• Monoisotopic Mass: 229.06363415
• SMILES: CCN(CCOC(=O)C)CCCl.Cl
• Canonical SMILES: ClCCN(CCOC(=O)C)CC.Cl
• InChI: InChI=1S/C8H16ClNO2.ClH/c1-3-10(5-4-9)6-7-12-8(2)11;/h3-7H2,1-2H3;1H
• InChIKey: CHWPASAPXMNLKO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(2-chloroethyl)(ethyl)amino]ethyl acetate hydrochloride
• IUPAC Traditional name: 2-[(2-chloroethyl)(ethyl)amino]ethyl acetate hydrochloride
• Synonyms: Acetyl AF-64; Acetylethylcholine mustard hydrochloride

Database IDs

• CAS Number: 103994-00-9
• MDL Number: MFCD00055153
• PubChem SID: 162227537
• PubChem CID: 190646

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): -0.9801745
• LogD (pH = 7.4): 0.6359764
• Log P: 0.9624907
• Molar Refractivity: 49.5238 cm^3
• Polarizability: 19.61299 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: >5 mg/mL; methanol: soluble
• Apperance: white powder
• Flash Point: 204.8 °F; 96 °C

Safety Information

• Storage Condition: desiccated
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 2
• RID/ADR: UN 2811 6.1/PG 2

Product Information

• Purity: >97% (GC)

DETAILS

Sigma Aldrich - C001

Caution
Extremely hygroscopic.
Biochem/physiol Actions
Acetylethylcholine mustard is a precursor for ethylcholine mustard aziridinium ion (AF-64A); irreversible ligand for the high affinity choline transport system; specific presynaptic long action cholinotoxin; inhibitor of choline acetyl-transferase.