CAS RN: 116529-60-3
2-Bromo-3,5-dinitrobenzoic acid
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: SSC-016507
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 | Shanghai | Inquiry |
116529-60-3 / 2-bromo-3,5-dinitrobenzoic acid
2-bromo-3,5-dinitrobenzoic acid | DTXSID40396171 | RefChem:85656
Basic Information
CAS
116529-60-3
Multi CAS
Yes
Molecular Formula
C7H3BrN2O6
Molecular Weight
291.010000
Exact Mass
289.917450
SMILES
C1=C(C=C(C(=C1C(=O)O)Br)[N+](=O)[O-])[N+](=O)[O-]
InChI
InChI=1S/C7H3BrN2O6/c8-6-4(7(11)12)1-3(9(13)14)2-5(6)10(15)16/h1-2H,(H,11,12)
InChIKey
BBKJKUFARRJPRP-UHFFFAOYSA-N
Synonyms
2-bromo-3,5-dinitrobenzoic acid
DTXSID40396171
RefChem:85656
DTXCID70347030
601-435-4
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
54.41
TPSA
123.58
LogP / Solubility
WLOGP
1.96
MLOGP
1.74
XLogP3
1.8
Consensus LogP
1.83
Log S (ESOL)
-2.96
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.36
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
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)
-3.1
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
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 (100%): 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
