CAS RN: 389621-80-1
4-(Diethylcarbamoyl)phenylboronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-146577
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: 25g
- Available purity: ≥97%
- 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 |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Hong Kong | Inquiry |
389621-80-1 / [4-(diethylcarbamoyl)phenyl]boronic acid
Basic Information
CAS
389621-80-1
Multi CAS
Yes
Molecular Formula
BC11H16NO3
Molecular Weight
221.060000
Exact Mass
221.122324
InChI
InChI=1S/C11H16BNO3/c1-3-13(4-2)11(14)9-5-7-10(8-6-9)12(15)16/h5-8,15-16H,3-4H2,1-2H3
InChIKey
ZCGVBHIMRVYWOH-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
63.52
TPSA
60.77
LogP / Solubility
WLOGP
-0.15
MLOGP
-0.13
XLogP3
-0.15
Consensus LogP
-0.14
Log S (ESOL)
-1.13
Class (ESOL)
Soluble
Log S (Ali)
-1.26
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
Class (SILICOS-IT)
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)
-4.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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