Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
2096341-49-8 / (6-chloro-4-fluoro-3-pyridinyl)boronic acid
Basic Information
CAS
2096341-49-8
Multi CAS
No
Molecular Formula
C5H4BClFNO2
Molecular Weight
175.350000
Exact Mass
175.000764
SMILES
B(C1=CN=C(C=C1F)Cl)(O)O
InChI
InChI=1S/C5H4BClFNO2/c7-5-1-4(8)3(2-9-5)6(10)11/h1-2,10-11H
InChIKey
BVJBRHKIGZKJGJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
2
Molar refractivity
39.03
TPSA
53.35
LogP / Solubility
WLOGP
-0.45
MLOGP
-0.4
XLogP3
-0.45
Consensus LogP
-0.43
Log S (ESOL)
-0.98
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.55
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
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)
-4.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
Customers Also Viewed
-
3-(1-Cyanocyclopropyl)-2-fluorophenylboronic acid
- CAS RN: 2096341-54-5
- Product Code: starshine_CAS2096341-54-5
- Purity/Analytical method: >99.0%
-
-
3-Bromo-5-chloro-2-methoxyphenylboronic acid
- CAS RN: 2096341-68-1
- Product Code: starshine_CAS2096341-68-1
- Purity/Analytical method: >99.0%
-
4-Chloro-3-(pyridin-3-ylmethoxy)phenylboronic acid
- CAS RN: 2096341-73-8
- Product Code: starshine_CAS2096341-73-8
- Purity/Analytical method: >99.0%
-
N-{[2-Chloro-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}cyclopentanamine
- CAS RN: 2096341-87-4
- Product Code: starshine_CAS2096341-87-4
- Purity/Analytical method: >99.0%
-
3-chloro-2-fluoro-5-(trifluoroMethyl) phenylboronic acid
- CAS RN: 2096342-38-8
- Product Code: SSC-099447
![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)
