CAS RN: 2096334-42-6
N-(3-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)cyclohexanamine
Product Availability
Choose a grade to view its available package options.
5 package records2 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20260402 | 100mg | Out of stock | Inquiry | ||
| Batchno.20250412 | 100mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry | |
| Batchno.20251208 | 1g | In stock | Shanghai | Inquiry | |
| Batchno.20250910 | 250mg | Out of stock | Inquiry | ||
| Batchno.20260127 | 5g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2096334-42-6
- Purity/Analytical Methods: >99.0%
2096334-42-6 / N-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclohexanamine
Basic Information
CAS
2096334-42-6
Multi CAS
No
Molecular Formula
C19H29BClNO2
Molecular Weight
349.700000
Exact Mass
349.197987
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)CNC3CCCCC3)Cl
InChI
InChI=1S/C19H29BClNO2/c1-18(2)19(3,4)24-20(23-18)16-11-10-14(12-17(16)21)13-22-15-8-6-5-7-9-15/h10-12,15,22H,5-9,13H2,1-4H3
InChIKey
DWPRAXKEEPZKFD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
24
Aromatic heavy atom count
6
Fraction Csp3
0.68
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
100.88
TPSA
30.49
LogP / Solubility
WLOGP
4.06
MLOGP
3.59
XLogP3
4.06
Consensus LogP
3.9
Log S (ESOL)
-4.49
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.36
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.78
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.97
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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