![CAS 692269-09-3 2-(prop-2-en-1-yl)-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/692269-09-3.gif)
CAS RN: 692269-09-3
2-(prop-2-en-1-yl)-6-{[(1-propyl-1H-benzimidazol-2-yl)amino]methyl}phenol
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250318 | 1ml | In stock | Inquiry |
- Product code: starshine_CAS692269-09-3
- Purity/Analytical Methods: >99.0%
692269-09-3 / 2-prop-2-enyl-6-[[(1-propylbenzimidazol-2-yl)amino]methyl]phenol
Basic Information
CAS
692269-09-3
Multi CAS
No
Molecular Formula
C20H23N3O
Molecular Weight
321.400000
Exact Mass
321.184112
InChI
InChI=1S/C20H23N3O/c1-3-8-15-9-7-10-16(19(15)24)14-21-20-22-17-11-5-6-12-18(17)23(20)13-4-2/h3,5-7,9-12,24H,1,4,8,13-14H2,2H3,(H,21,22)
InChIKey
ZFHWEWJDCFGRBO-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
15
Fraction Csp3
0.25
Rotatable bonds
7
H-bond acceptors
4
H-bond donors
2
Molar refractivity
99.36
TPSA
50.08
LogP / Solubility
WLOGP
4.49
MLOGP
3.97
XLogP3
4.8
Consensus LogP
4.42
Log S (ESOL)
-4.66
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.32
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
No
Log Kp (skin permeation)
-1.49
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
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