![CAS 502656-68-0 6-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-N,N-DIMETHYL-1-HEXANAMINE, DIHYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/CB5194610.gif)
CAS RN: 502656-68-0
6-[4-(1H-IMIDAZOL-1-YL)PHENOXY]-N,N-DIMETHYL-1-HEXANAMINE, DIHYDROCHLORIDE
Product Availability
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4 package records3 with current stock1 grade group
- Product code: starshine_CAS502656-68-0
- Purity/Analytical Methods: >99.0%
502656-68-0 / 6-(4-imidazol-1-ylphenoxy)-N,N-dimethylhexan-1-amine;dihydrochloride
Basic Information
CAS
502656-68-0
Multi CAS
No
Molecular Formula
C17H27CL2N3O
Molecular Weight
360.300000
Exact Mass
359.153118
InChI
InChI=1S/C17H25N3O.2ClH/c1-19(2)12-5-3-4-6-14-21-17-9-7-16(8-10-17)20-13-11-18-15-20;;/h7-11,13,15H,3-6,12,14H2,1-2H3;2*1H
InChIKey
SRCWAJONAASSNJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.47
Rotatable bonds
9
H-bond acceptors
4
H-bond donors
2
Molar refractivity
100.58
TPSA
30.29
LogP / Solubility
WLOGP
4.22
MLOGP
3.73
XLogP3
4.22
Consensus LogP
4.06
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.56
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.58
Class (SILICOS-IT)
Insoluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.92
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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