1-(2-chloroethyl)piperidin-4-yl 2,2-diphenylacetate hydrochloride

• ChemBase ID: 131011
• Molecular Formular: C21H25Cl2NO2
• Molecular Mass: 394.3347
• Monoisotopic Mass: 393.12623441
• SMILES: c1ccc(cc1)C(c1ccccc1)C(=O)OC1CCN(CC1)CCCl.Cl
• Canonical SMILES: ClCCN1CCC(CC1)OC(=O)C(c1ccccc1)c1ccccc1.Cl
• InChI: InChI=1S/C21H24ClNO2.ClH/c22-13-16-23-14-11-19(12-15-23)25-21(24)20(17-7-3-1-4-8-17)18-9-5-2-6-10-18;/h1-10,19-20H,11-16H2;1H
• InChIKey: ZZTCNNZHOWDRPS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-chloroethyl)piperidin-4-yl 2,2-diphenylacetate hydrochloride
• IUPAC Traditional name: 1-(2-chloroethyl)piperidin-4-yl 2,2-diphenylacetate hydrochloride
• Synonyms: 4-DAMP mustard hydrochloride; 4-Diphenylacetoxy-N-(2-chloroethyl)piperidine hydrochloride

Database IDs

• CAS Number: 130817-71-9
• MDL Number: MFCD00153790
• PubChem SID: 24278403; 162225289
• PubChem CID: 11417991

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.8583864
• LogD (pH = 7.4): 3.5866938
• Log P: 4.1249743
• Molar Refractivity: 101.5986 cm^3
• Polarizability: 39.869724 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: aqueous base: unstable; DMSO: soluble (Solutions must be freshly prepared.)
• Apperance: white solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Pharmacology Properties

• Gene Information: human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)

DETAILS

Sigma Aldrich - D142

Caution
Hygroscopic
Biochem/physiol Actions
Irreversible muscarinic acetylcholine receptor antagonist with essentially equivalent affinity for M1, M3, M4, and M5 receptors and much lower affinity for M2 receptors.