![CAS 2096341-87-4 N-{[2-Chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}cyclopentanamine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2096341-87-4.png)
CAS RN: 2096341-87-4
N-{[2-Chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}cyclopentanamine
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250529 | 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS2096341-87-4
- Purity/Analytical Methods: >99.0%
2096341-87-4 / N-[[2-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]cyclopentanamine
Basic Information
CAS
2096341-87-4
Multi CAS
No
Molecular Formula
C18H27BClNO2
Molecular Weight
335.700000
Exact Mass
335.182337
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)CNC3CCCC3)Cl
InChI
InChI=1S/C18H27BClNO2/c1-17(2)18(3,4)23-19(22-17)14-10-9-13(16(20)11-14)12-21-15-7-5-6-8-15/h9-11,15,21H,5-8,12H2,1-4H3
InChIKey
LMUCKXMENJYEKG-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
96.26
TPSA
30.49
LogP / Solubility
WLOGP
3.67
MLOGP
3.25
XLogP3
3.67
Consensus LogP
3.53
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.96
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.37
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.16
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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