CAS RN: 850689-36-0
3-AMINO-4-CHLOROPHENYLBORONIC ACID
Product Availability
Choose a grade to view its available package options.
3 package records1 with current stock1 grade group
- Product code: starshine_CAS850689-36-0
- Purity/Analytical Methods: >99.0%
850689-36-0 / (3-amino-4-chlorophenyl)boronic acid
Basic Information
CAS
850689-36-0
Multi CAS
No
Molecular Formula
C6H7BCLNO2
Molecular Weight
171.390000
Exact Mass
171.025836
InChI
InChI=1S/C6H7BClNO2/c8-5-2-1-4(7(10)11)3-6(5)9/h1-3,10-11H,9H2
InChIKey
CSGAGFPHVVBHDF-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
3
Molar refractivity
45.69
TPSA
66.48
LogP / Solubility
WLOGP
-0.4
MLOGP
-0.35
XLogP3
-0.4
Consensus LogP
-0.38
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-0.68
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.56
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
High
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)
-4.05
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
-
2-(4-Fluorophenyl)-1H-benzimidazole-5-carboxylic acid
- CAS RN: 850705-30-5
- Product Code: starshine_CAS850705-30-5
- Purity/Analytical method: >99.0%
-
7-PIPERAZIN-1-YL-THIENO[2,3-C]PYRIDINE HYDROCHLORIDE
- CAS RN: 850734-84-8
- Product Code: starshine_CAS850734-84-8
- Purity/Analytical method: >99.0%
-
-
Benzonitrile, 4-(4,5-dihydro-1H-imidazol-2-yl)-
- CAS RN: 850786-33-3
- Product Code: SSC-193103
-
-
![CAS 850734-84-8 7-PIPERAZIN-1-YL-THIENO[2,3-C]PYRIDINE HYDROCHLORIDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/850734-84-8.gif)
