CAS RN: 1860005-05-5
3-Chloro-4-(cyclopropylmethoxy)phenylboronic acid, pinacol 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.20260222 | 250mg / 1g / 5g / 25g | Out of stock | 3-5 business days | Inquiry |
- Product code: starshine_CAS1860005-05-5
- Purity/Analytical Methods: >99.0%
1860005-05-5 / 2-[3-chloro-4-(cyclopropylmethoxy)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1860005-05-5
Multi CAS
No
Molecular Formula
C16H22BClO3
Molecular Weight
308.600000
Exact Mass
308.135052
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2)OCC3CC3)Cl
InChI
InChI=1S/C16H22BClO3/c1-15(2)16(3,4)21-17(20-15)12-7-8-14(13(18)9-12)19-10-11-5-6-11/h7-9,11H,5-6,10H2,1-4H3
InChIKey
XZLSZGLEDCVXBM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.62
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
85.39
TPSA
27.69
LogP / Solubility
WLOGP
3.43
MLOGP
3.03
XLogP3
3.43
Consensus LogP
3.3
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.57
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.99
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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