CAS RN: 85107-54-6
4-Carboxy-2-nitrophenylboronic Acid (contains varying amounts of Anhydride)
- Product code: SSC-193169
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: 10g
- 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 |
|---|---|---|---|---|
| 10g | ≥95% | 0 Out of Stock | Shanghai | Inquiry |
85107-54-6 / 4-borono-3-nitrobenzoic acid
Basic Information
CAS
85107-54-6
Multi CAS
Yes
Molecular Formula
BC7H6NO6
Molecular Weight
210.940000
Exact Mass
211.028817
InChI
InChI=1S/C7H6BNO6/c10-7(11)4-1-2-5(8(12)13)6(3-4)9(14)15/h1-3,12-13H,(H,10,11)
InChIKey
APBXPKJLXBBPQJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
3
Molar refractivity
49.88
TPSA
120.9
LogP / Solubility
WLOGP
-1.03
MLOGP
-0.9
XLogP3
-1.03
Consensus LogP
-0.99
Log S (ESOL)
-0.6
Class (ESOL)
Very soluble
Log S (Ali)
-0.55
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.54
Class (SILICOS-IT)
Very soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.74
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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