CAS RN: 1256781-63-1
2-(2-Bromo-5-chlorophenyl)-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.20260604 | 100mg / 1g / 5g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1256781-63-1
- Purity/Analytical Methods: >99.0%
1256781-63-1 / 2-(2-bromo-5-chlorophenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
Basic Information
CAS
1256781-63-1
Multi CAS
No
Molecular Formula
C12H15BBrClO2
Molecular Weight
317.410000
Exact Mass
316.003700
SMILES
B1(OC(C(O1)(C)C)(C)C)C2=C(C=CC(=C2)Cl)Br
InChI
InChI=1S/C12H15BBrClO2/c1-11(2)12(3,4)17-13(16-11)9-7-8(15)5-6-10(9)14/h5-7H,1-4H3
InChIKey
MOVWTDRJBPRBFC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
74.87
TPSA
18.46
LogP / Solubility
WLOGP
3.4
MLOGP
3.01
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.62
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.67
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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