CAS RN: 101084-81-5
3-Carboxy-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250326 | 1g / 5g / 25g / 100g | Confirm by inquiry | Guangdong, Chongqing, Shanghai, Shandong | 8-10 business days | Inquiry |
- Product code: SSC-001948
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 | Shenzhen | Inquiry |
101084-81-5 / 3-borono-5-nitrobenzoic acid
3-(dihydroxyboranyl)-5-nitrobenzoic acid | RefChem:494980 | 640-185-0
Basic Information
CAS
101084-81-5
Multi CAS
Yes
Molecular Formula
C7H6BNO6
Molecular Weight
210.940000
Exact Mass
211.028817
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)O)(O)O
InChI
InChI=1S/C7H6BNO6/c10-7(11)4-1-5(8(12)13)3-6(2-4)9(14)15/h1-3,12-13H,(H,10,11)
InChIKey
WNIFCLWDGNHGMX-UHFFFAOYSA-N
Synonyms
3-(dihydroxyboranyl)-5-nitrobenzoic acid
RefChem:494980
640-185-0
3-Carboxy-5-nitrophenylboronic acid
3-borono-5-nitrobenzoic acid
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
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
H335 (97.9%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501
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