Home > Compound List > Compound details
148440-81-7 molecular structure
click picture or here to close

(2Z)-but-2-enedioic acid; 2-cyclohexyl-1-[4-(1H-imidazol-4-yl)piperidin-1-yl]ethane-1-thione

ChemBase ID: 134395
Molecular Formular: C20H29N3O4S
Molecular Mass: 407.52696
Monoisotopic Mass: 407.18787742
SMILES and InChIs

SMILES:
c1c(nc[nH]1)C1CCN(CC1)C(=S)CC1CCCCC1.C(=C\C(=O)O)\C(=O)O
Canonical SMILES:
S=C(N1CCC(CC1)c1c[nH]cn1)CC1CCCCC1.OC(=O)/C=C\C(=O)O
InChI:
InChI=1S/C16H25N3S.C4H4O4/c20-16(10-13-4-2-1-3-5-13)19-8-6-14(7-9-19)15-11-17-12-18-15;5-3(6)1-2-4(7)8/h11-14H,1-10H2,(H,17,18);1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKey:
REZRBLGMJZZSID-BTJKTKAUSA-N

Cite this record

CBID:134395 http://www.chembase.cn/molecule-134395.html

Collapse All Expand All

NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(2Z)-but-2-enedioic acid; 2-cyclohexyl-1-[4-(1H-imidazol-4-yl)piperidin-1-yl]ethane-1-thione
IUPAC Traditional name
2-cyclohexyl-1-[4-(1H-imidazol-4-yl)piperidin-1-yl]ethanethione; maleic acid
Synonyms
MR-12842
N-Cyclohexyl-4-(1H-imidazol-4-yl)-1-piperidinecarbothioamide maleate salt
Thioperamide maleate salt
CAS Number
148440-81-7
MDL Number
MFCD00083209
PubChem SID
24277809
162228671
PubChem CID
16220001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
T123 external link Add to cart Please log in.
Data Source Data ID
PubChem 16220001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.071338  H Acceptors
H Donor LogD (pH = 5.5) 2.1222005 
LogD (pH = 7.4) 2.8444772  Log P 2.8916395 
Molar Refractivity 87.37 cm3 Polarizability 34.209297 Å3
Polar Surface Area 31.92 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Pharmacology Properties Product Information Bioassay(PubChem)
Solubility
DMSO: soluble12 mg/mL expand Show data source
ethanol: soluble3 mg/mL expand Show data source
H2O: >10 mg/mL expand Show data source
Apperance
white solid expand Show data source
Storage Condition
desiccated expand Show data source
under inert gas expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Gene Information
human ... HRH3(11255) expand Show data source
Purity
≥98% (HPLC) expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - T123 external link
Biochem/physiol Actions
Potent and selective H3 histamine receptor antagonist that crosses the blood-brain barrier.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
    No data available
  • Searching...Please wait...

PATENTS

PATENTS

PubChem iconPubChem Patent Google Patent Search IconGoogle Patent

INTERNET

INTERNET

Baidu iconBaidu google iconGoogle