CAS RN: 117342-20-8
3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)
Product Availability
Choose a grade to view its available package options.
3 package records2 with current stock1 grade group
- Product code: SSC-017198
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: ≥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 |
|---|---|---|---|---|
| 10g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
117342-20-8 / (3-methoxycarbonyl-5-nitrophenyl)boronic acid
3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride) | RefChem:495384 | 833-747-3
Basic Information
CAS
117342-20-8
Multi CAS
No
Molecular Formula
C8H8BNO6
Molecular Weight
224.970000
Exact Mass
225.044467
SMILES
B(C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)OC)(O)O
InChI
InChI=1S/C8H8BNO6/c1-16-8(11)5-2-6(9(12)13)4-7(3-5)10(14)15/h2-4,12-13H,1H3
InChIKey
CDGIRLKQNJXHBJ-UHFFFAOYSA-N
Synonyms
3-(Methoxycarbonyl)-5-nitrophenylboronic Acid (contains varying amounts of Anhydride)
RefChem:495384
833-747-3
3-Methoxycarbonyl-5-nitrophenylboronic acid
(3-(Methoxycarbonyl)-5-nitrophenyl)boronic acid
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
6
H-bond donors
2
Molar refractivity
54.26
TPSA
109.9
LogP / Solubility
WLOGP
-0.94
MLOGP
-0.82
XLogP3
-0.94
Consensus LogP
-0.9
Log S (ESOL)
-0.72
Class (ESOL)
Very soluble
Log S (Ali)
-0.73
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.7
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)
-4.76
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 (66.7%): 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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