4-(trimethylazaniumyl)but-2-yn-1-yl N-(3-chlorophenyl)carbamate chloride

• ChemBase ID: 132080
• Molecular Formular: C14H18Cl2N2O2
• Molecular Mass: 317.21092
• Monoisotopic Mass: 316.07453319
• SMILES: C[N+](C)(C)CC#CCOC(=O)Nc1cccc(c1)Cl.[Cl-]
• Canonical SMILES: O=C(Nc1cccc(c1)Cl)OCC#CC[N+](C)(C)C.[Cl-]
• InChI: InChI=1S/C14H17ClN2O2.ClH/c1-17(2,3)9-4-5-10-19-14(18)16-13-8-6-7-12(15)11-13;/h6-8,11H,9-10H2,1-3H3;1H
• InChIKey: CXFZFEJJLNLOTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(trimethylazaniumyl)but-2-yn-1-yl N-(3-chlorophenyl)carbamate chloride
• IUPAC Traditional name: 4-(trimethylammonio)but-2-yn-1-yl N-(3-chlorophenyl)carbamate chloride
• Synonyms: McN-A-343; (4-羟基-2-丁炔基)-1-三甲基铵-3-氯苯基-氨基甲酸酯氯化物; 4-[N-(3-氯苯基)氨基甲酰氧]-2-丁炔基-三甲基氯化铵

Database IDs

• CAS Number: 55-45-8
• MDL Number: MFCD00055068
• PubChem SID: 162226357; 24277827
• PubChem CID: 5926

CALCULATED PROPERTIES

• Acid pKa: 12.861879
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.2355549
• LogD (pH = 7.4): -1.2354636
• Log P: -1.2355561
• Molar Refractivity: 89.8455 cm^3
• Polarizability: 29.19668 Å^3
• Polar Surface Area: 38.33 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: ethanol: soluble; H2O: soluble
• Apperance: off-white powder

Safety Information

• RTECS: BR0318000
• 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)rat ... Chrm1(25229)

Product Information

• Purity: ≥98% (TLC)

DETAILS

Sigma Aldrich - C009

Biochem/physiol Actions
M1 毒蕈碱型乙酰胆碱受体激动剂。

Sigma Aldrich - C7041

Biochem/physiol Actions
M1 毒蕈碱型乙酰胆碱受体激动剂。
Preparation Note
Solutions may be stored for several days at 4 °C.