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55-45-8 molecular structure
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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 and InChIs

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

Cite this record

CBID:132080 http://www.chembase.cn/molecule-132080.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
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
CAS Number
55-45-8
MDL Number
MFCD00055068
PubChem SID
162226357
24277827
PubChem CID
5926

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 5926 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.861879  H Acceptors
H Donor LogD (pH = 5.5) -1.2355549 
LogD (pH = 7.4) -1.2354636  Log P -1.2355561 
Molar Refractivity 89.8455 cm3 Polarizability 29.19668 Å3
Polar Surface Area 38.33 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
ethanol: soluble expand Show data source
H2O: soluble expand Show data source
Apperance
off-white powder expand Show data source
RTECS
BR0318000 expand Show data source
German water hazard class
3 expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Gene Information
human ... CHRM1(1128), CHRM2(1129), CHRM3(1131), CHRM4(1132), CHRM5(1133)rat ... Chrm1(25229) expand Show data source
Purity
≥98% (TLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C009 external link
Biochem/physiol Actions
M1 毒蕈碱型乙酰胆碱受体激动剂。
Sigma Aldrich - C7041 external link
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.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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