CAS RN: 916138-13-1
5-METHOXYCARBONYLTHIOPHENE-2-BORONIC ACID PINACOL ESTER
- Product code: SSC-204908
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 | Beijing | Inquiry |
916138-13-1 / methyl 5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)thiophene-2-carboxylate
Basic Information
CAS
916138-13-1
Multi CAS
Yes
Molecular Formula
BC12H17O4S
Molecular Weight
268.140000
Exact Mass
268.094060
InChI
InChI=1S/C12H17BO4S/c1-11(2)12(3,4)17-13(16-11)9-7-6-8(18-9)10(14)15-5/h6-7H,1-5H3
InChIKey
LMWIOYXSRDMVLD-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.58
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
71.37
TPSA
44.76
LogP / Solubility
WLOGP
1.83
MLOGP
1.62
XLogP3
1.83
Consensus LogP
1.76
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.17
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)
-3.05
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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