CAS RN: 3521-06-0
Basic Blue 1
Product Availability
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4 package records4 with current stock1 grade group
- Product code: ICTP0598
- Purity/Analytical Methods: >90.0%(HPLC)
3521-06-0 / [4-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methylidene]cyclohexa-2,5-dien-1-ylidene]-dimethylazanium chloride
Basic Information
CAS
3521-06-0
Multi CAS
Yes
Molecular Formula
C23H24CL2N2
Molecular Weight
399.400000
Exact Mass
398.131654
InChI
InChI=1S/C23H24ClN2.ClH/c1-25(2)19-13-9-17(10-14-19)23(21-7-5-6-8-22(21)24)18-11-15-20(16-12-18)26(3)4;/h5-16H,1-4H3;1H/q+1;/p-1
InChIKey
GRPFBMKYXAYEJM-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
27
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
113.64
TPSA
6.25
LogP / Solubility
WLOGP
2.05
MLOGP
1.83
XLogP3
2.05
Consensus LogP
1.98
Log S (ESOL)
-3.74
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.32
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.32
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
No
Log Kp (skin permeation)
-3.7
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
2.5
