1,1-dimethyl-4-phenylpiperazin-1-ium iodide

• ChemBase ID: 104942
• Molecular Formular: C12H19IN2
• Molecular Mass: 318.19713
• Monoisotopic Mass: 318.05929662
• SMILES: [I-].C[N+]1(C)CCN(CC1)c1ccccc1
• Canonical SMILES: C[N+]1(C)CCN(CC1)c1ccccc1.[I-]
• InChI: InChI=1S/C12H19N2.HI/c1-14(2)10-8-13(9-11-14)12-6-4-3-5-7-12;/h3-7H,8-11H2,1-2H3;1H/q+1;/p-1
• InChIKey: XFZJGFIKQCCLGK-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,1-dimethyl-4-phenylpiperazin-1-ium iodide
• IUPAC Traditional name: dimethylphenylpiperazinium iodide
• Synonyms: 1,1-Dimethyl-4-phenylpiperazinium iodide; DMPP; 1,1-DIMETHYL-4-PHENYLPIPERAZINIUM IODIDE; 1,1-二甲基-4-苯基哌嗪碘化物

Database IDs

• CAS Number: 54-77-3
• EC Number: 200-213-0
• MDL Number: MFCD00011976
• Beilstein Number: 3746109
• PubChem SID: 24277832; 162092201
• PubChem CID: 5911

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): -2.2339272
• LogD (pH = 7.4): -2.2339272
• Log P: -2.2339272
• Molar Refractivity: 72.4503 cm^3
• Polarizability: 23.277515 Å^3
• Polar Surface Area: 3.24 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: H2O: soluble21 mg/mL
• Apperance: white powder
• Melting Point: 234-238 °C(lit.); 236-238 °C

Safety Information

• Storage Condition: 0°C
• RTECS: TM3385000
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38; R:36/37/38
• Safety Statements: 26-36; S:20-25-26-37/39
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Pharmacology Properties

• Gene Information: human ... CHRNA1(1134), CHRNA10(57053), CHRNA2(1135), CHRNA3(1136), CHRNA4(1137), CHRNA5(1138), CHRNA6(8973), CHRNA7(1139), CHRNA9(55584), CHRNB1(1140), CHRNB2(1141), CHRNB3(1142), CHRNB4(1143)rat ... Chrna2(170945), Chrna3(25101), Chrna4(25590), Chrnb2(54239), Chrnb4(25103)

Product Information

• Purity: ≥98% (TLC or titration); ≥99.0% (AT); 99%
• Empirical Formula (Hill Notation): C12H19IN2

DETAILS

MP Biomedicals - 02157839

(DMPP)

Sigma Aldrich - D5891

Biochem/physiol Actions
Nicotinic acetylcholine receptor agonist.
包装
1, 10 g in glass bottle