CAS RN: 172732-59-1
2-chlorophenylboronic acid-1,3-propanediol ester
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.20260322 | 1g / 5g / 50g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS172732-59-1
- Purity/Analytical Methods: >99.0%
172732-59-1 / 2-(2-chlorophenyl)-1,3,2-dioxaborinane
Basic Information
CAS
172732-59-1
Multi CAS
No
Molecular Formula
C9H10BClO2
Molecular Weight
196.440000
Exact Mass
196.046237
SMILES
B1(OCCCO1)C2=CC=CC=C2Cl
InChI
InChI=1S/C9H10BClO2/c11-9-5-2-1-4-8(9)10-12-6-3-7-13-10/h1-2,4-5H,3,6-7H2
InChIKey
NANBZMBMVCMGJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
53.36
TPSA
18.46
LogP / Solubility
WLOGP
1.47
MLOGP
1.3
XLogP3
1.47
Consensus LogP
1.41
Log S (ESOL)
-2.26
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.23
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
Class (SILICOS-IT)
Moderately 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)
-2.87
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
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