CAS RN: 61865-02-9
CANMIMCl
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260420 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS61865-02-9
- Purity/Analytical Methods: >99.0%
61865-02-9 / 1-(anthracen-9-ylmethyl)-3-methyl-1,2-dihydroimidazol-1-ium chloride
Basic Information
CAS
61865-02-9
Multi CAS
Yes
Molecular Formula
C19H19CLN2
Molecular Weight
310.800000
Exact Mass
310.123676
InChI
InChI=1S/C19H18N2.ClH/c1-20-10-11-21(14-20)13-19-17-8-4-2-6-15(17)12-16-7-3-5-9-18(16)19;/h2-12H,13-14H2,1H3;1H
InChIKey
TWHUFTSQJJDNGR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
14
Fraction Csp3
0.16
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
87.89
TPSA
7.68
LogP / Solubility
WLOGP
-0.24
MLOGP
-0.2
XLogP3
-0.24
Consensus LogP
-0.23
Log S (ESOL)
-1.95
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.72
Class (SILICOS-IT)
Soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.79
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5
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