CAS RN: 1430750-51-8
1-(4-Chlorobenzyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole
Product Availability
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1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20250608 | 250mg / 1g | Confirm by inquiry | Shanghai | Inquiry |
- Product code: LINC905460
1430750-51-8 / 1-[(4-chlorophenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
Basic Information
CAS
1430750-51-8
Multi CAS
No
Molecular Formula
C16H20BClN2O2
Molecular Weight
318.600000
Exact Mass
318.130636
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CN(N=C2)CC3=CC=C(C=C3)Cl
InChI
InChI=1S/C16H20BClN2O2/c1-15(2)16(3,4)22-17(21-15)13-9-19-20(11-13)10-12-5-7-14(18)8-6-12/h5-9,11H,10H2,1-4H3
InChIKey
OENWVTYRFMDHSF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
11
Fraction Csp3
0.44
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
88.5
TPSA
36.28
LogP / Solubility
WLOGP
2.88
MLOGP
2.55
XLogP3
2.88
Consensus LogP
2.77
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.25
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.48
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.62
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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