CAS RN: 1256360-16-3
2-(4-Chloro-2-fluoro-5-isopropoxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260202 | 100mg / 250mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1256360-16-3
- Purity/Analytical Methods: >99.0%
1256360-16-3 / 2-(4-chloro-2-fluoro-5-propan-2-yloxyphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1256360-16-3
Multi CAS
No
Molecular Formula
C15H21BClFO3
Molecular Weight
314.600000
Exact Mass
314.125631
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=CC(=C(C=C2F)Cl)OC(C)C
InChI
InChI=1S/C15H21BClFO3/c1-9(2)19-13-7-10(12(18)8-11(13)17)16-20-14(3,4)15(5,6)21-16/h7-9H,1-6H3
InChIKey
IAMUOVIODWEDKY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
6
Fraction Csp3
0.6
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
82.89
TPSA
27.69
LogP / Solubility
WLOGP
3.57
MLOGP
3.15
XLogP3
3.57
Consensus LogP
3.43
Log S (ESOL)
-4.05
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.71
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.02
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)
-2.11
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
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