CAS RN: 839712-09-3
1-(2,3-DICHLOROPHENYL)-1,4-DIAZEPANE HCL
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250312 | 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS839712-09-3
- Purity/Analytical Methods: >99.0%
839712-09-3 / 1-(2,3-dichlorophenyl)-1,4-diazepane;hydrochloride
Basic Information
CAS
839712-09-3
Multi CAS
No
Molecular Formula
C11H15CL3N2
Molecular Weight
281.600000
Exact Mass
280.030082
InChI
InChI=1S/C11H14Cl2N2.ClH/c12-9-3-1-4-10(11(9)13)15-7-2-5-14-6-8-15;/h1,3-4,14H,2,5-8H2;1H
InChIKey
UCHZHYQSYVASBA-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
73.41
TPSA
15.27
LogP / Solubility
WLOGP
3.21
MLOGP
2.84
XLogP3
3.21
Consensus LogP
3.09
Log S (ESOL)
-3.82
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.19
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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