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902154-35-2(freeacid) molecular structure
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3-cyclohexyl-N-{N-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl}butanamide dihydrochloride

ChemBase ID: 154845
Molecular Formular: C17H31Cl2N5O
Molecular Mass: 392.36694
Monoisotopic Mass: 391.190566
SMILES and InChIs

SMILES:
CC(CC(=O)NC(=N)NCCCc1[nH]ccn1)C1CCCCC1.Cl.Cl
Canonical SMILES:
N=C(NC(=O)CC(C1CCCCC1)C)NCCCc1ncc[nH]1.Cl.Cl
InChI:
InChI=1S/C17H29N5O.2ClH/c1-13(14-6-3-2-4-7-14)12-16(23)22-17(18)21-9-5-8-15-19-10-11-20-15;;/h10-11,13-14H,2-9,12H2,1H3,(H,19,20)(H3,18,21,22,23);2*1H
InChIKey:
IBBYQLOGMIDRMM-UHFFFAOYSA-N

Cite this record

CBID:154845 http://www.chembase.cn/molecule-154845.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-cyclohexyl-N-{N-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl}butanamide dihydrochloride
IUPAC Traditional name
3-cyclohexyl-N-{N-[3-(1H-imidazol-2-yl)propyl]carbamimidoyl}butanamide dihydrochloride
Synonyms
N1-(3-cyclohexylbutanoyl)-N2-[3-(1H-imidazol-4-yl)-propyl]guanidine dihydrochloride
UR-AK57 dihydrochloride
CAS Number
902154-35-2(freeacid)
MDL Number
MFCD17215973
PubChem SID
162248983
PubChem CID
71312001

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
U4760 external link Add to cart Please log in.
Data Source Data ID
PubChem 71312001 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.267535  H Acceptors
H Donor LogD (pH = 5.5) -0.4985249 
LogD (pH = 7.4) 1.7208723  Log P 2.210747 
Molar Refractivity 101.3529 cm3 Polarizability 35.192646 Å3
Polar Surface Area 93.66 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSO: ≥20 mg/mL expand Show data source
Apperance
white to off-white powder expand Show data source
Storage Condition
desiccated 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
22-36/37/38 expand Show data source
Safety Statements
26 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
≥98% (HPLC) expand Show data source
Empirical Formula (Hill Notation)
C17H29N5O·2HCl expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - U4760 external link
Biochem/physiol Actions
Histamine receptors are ubiquitously expressed and activated endogenously by the neurotransmitter histamine. Histamine receptors are GPCRS and have long been therapeutic targets for allergic rhinitis. In brain, histamine receptors are targets for psychotherapeutics.

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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