CAS RN: 1256360-54-9
1-(3-Chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl)pyrrolidine
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250102 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1256360-54-9
- Purity/Analytical Methods: >99.0%
1256360-54-9 / 1-[[3-chloro-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrrolidine
Basic Information
CAS
1256360-54-9
Multi CAS
No
Molecular Formula
C17H25BClNO2
Molecular Weight
321.700000
Exact Mass
321.166687
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=C(C=C2)CN3CCCC3)Cl
InChI
InChI=1S/C17H25BClNO2/c1-16(2)17(3,4)22-18(21-16)14-8-7-13(11-15(14)19)12-20-9-5-6-10-20/h7-8,11H,5-6,9-10,12H2,1-4H3
InChIKey
RENGUKGWLBTWKR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
6
Fraction Csp3
0.65
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
91.68
TPSA
21.7
LogP / Solubility
WLOGP
3.24
MLOGP
2.86
XLogP3
3.24
Consensus LogP
3.11
Log S (ESOL)
-3.88
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.53
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.8
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.39
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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