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1049741-81-2 molecular structure
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4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole hydrochloride

ChemBase ID: 153961
Molecular Formular: C16H19ClN2O2
Molecular Mass: 306.78726
Monoisotopic Mass: 306.11350554
SMILES and InChIs

SMILES:
c1cc(ccc1C(=O)C1CC1)OCCCc1c[nH]cn1.Cl
Canonical SMILES:
O=C(c1ccc(cc1)OCCCc1nc[nH]c1)C1CC1.Cl
InChI:
InChI=1S/C16H18N2O2.ClH/c19-16(12-3-4-12)13-5-7-15(8-6-13)20-9-1-2-14-10-17-11-18-14;/h5-8,10-12H,1-4,9H2,(H,17,18);1H
InChIKey:
PWAPSKMHZQQTRJ-UHFFFAOYSA-N

Cite this record

CBID:153961 http://www.chembase.cn/molecule-153961.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole hydrochloride
IUPAC Traditional name
4-[3-(4-cyclopropanecarbonylphenoxy)propyl]-1H-imidazole hydrochloride
Synonyms
Cyclopropyl[4-[3-(1H-imidazol-4-yl)propoxyl]phenyl]-methanone hydrochloride
Ciproxifan hydrochloride
CAS Number
1049741-81-2
MDL Number
MFCD08705321
PubChem SID
24724449
162248100
PubChem CID
16078963

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
C6492 external link Add to cart Please log in.
Data Source Data ID
PubChem 16078963 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 14.585167  H Acceptors
H Donor LogD (pH = 5.5) 1.5044147 
LogD (pH = 7.4) 2.2884722  Log P 2.3661673 
Molar Refractivity 76.8228 cm3 Polarizability 29.548162 Å3
Polar Surface Area 54.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: soluble30 mg/mL expand Show data source
water, high purity: soluble30 mg/mL expand Show data source
Apperance
off-white solid expand Show data source
Storage Condition
desiccated expand Show data source
under inert gas expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C16H18N2O2 · HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - C6492 external link
Biochem/physiol Actions
Ciproxifan belongs to a novel chemical series of histamine H3-receptor antagonists. In vitro, it behaved as a competitive antagonist at the H3 autoreceptor controlling 3H histamine release from synaptosomes and displayed similar Ki values (0.5-1.9 nM) at the H3 receptor controlling the electrically-induced contraction of guinea pig ileum or at the brain H3 receptor labeled with 125I-iodoproxyfan. Ciproxifan appears to be an orally bioavailable, extremely potent and selective H3-receptor antagonist whose vigilance- and attention-promoting effects are promising for therapeutic applications in aging disorders.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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