CAS RN: 2768-90-3
Pinacyanol Chloride
Product Availability
Choose a grade to view its available package options.
7 package records2 with current stock4 grade groups
- Product code: ICTP0156
- Purity/Analytical Methods: >93.0%(HPLC)
2768-90-3 / 1-ethyl-2-[3-(1-ethylquinolin-1-ium-2-yl)prop-2-enylidene]quinoline chloride
Basic Information
CAS
2768-90-3
Multi CAS
Yes
Molecular Formula
C25H25ClN2
Molecular Weight
388.900000
Exact Mass
388.170627
InChI
InChI=1S/C25H25N2.ClH/c1-3-26-22(18-16-20-10-5-7-14-24(20)26)12-9-13-23-19-17-21-11-6-8-15-25(21)27(23)4-2;/h5-19H,3-4H2,1-2H3;1H/q+1;/p-1
InChIKey
FVMNARAKYNRZID-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
16
Fraction Csp3
0.16
Rotatable bonds
4
H-bond acceptors
1
Molar refractivity
115.43
TPSA
7.12
LogP / Solubility
WLOGP
2.6
MLOGP
2.31
XLogP3
2.6
Consensus LogP
2.5
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.63
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.83
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.25
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3
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