CAS RN: 779335-05-6
5-CARBOXYLTHIOPHENE-2-BORONIC ACID PINACOL ESTER
- Product code: SSC-187496
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 1g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
779335-05-6 / 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylic acid
Basic Information
CAS
779335-05-6
Multi CAS
Yes
Molecular Formula
BC11H15O4S
Molecular Weight
254.110000
Exact Mass
254.078410
InChI
InChI=1S/C11H15BO4S/c1-10(2)11(3,4)16-12(15-10)8-6-5-7(17-8)9(13)14/h5-6H,1-4H3,(H,13,14)
InChIKey
YLZRZHOUXZZBTF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
5
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
66.99
TPSA
55.76
LogP / Solubility
WLOGP
1.75
MLOGP
1.54
XLogP3
1.75
Consensus LogP
1.68
Log S (ESOL)
-2.6
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.9
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.03
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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