Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 100g, 10g, 25g, 1g, 5g
- Available purity: ≥98%
- Inventory rows with stock: 5
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 100g | ≥98% | 5 In Stock | Hong Kong | Inquiry |
| 10g | ≥98% | 4 In Stock | Shanghai | Inquiry |
| 25g | ≥98% | 4 In Stock | Shanghai | Inquiry |
| 1g | ≥98% | 2 In Stock | Hong Kong | Inquiry |
| 5g | ≥98% | 2 In Stock | Shenzhen | Inquiry |
1123-49-5 / 3,5-dimethyl-4-nitro-1,2-oxazole
3,5-Dimethyl-4-nitroisoxazole | Isoxazole, 3,5-dimethyl-4-nitro- | DTXSID70294010
Basic Information
CAS
1123-49-5
Multi CAS
Yes
Molecular Formula
C5H6N2O3
Molecular Weight
142.110000
Exact Mass
142.037842
SMILES
CC1=C(C(=NO1)C)[N+](=O)[O-]
InChI
InChI=1S/C5H6N2O3/c1-3-5(7(8)9)4(2)10-6-3/h1-2H3
InChIKey
PMQFLWLYAXYFHG-UHFFFAOYSA-N
Synonyms
3,5-Dimethyl-4-nitroisoxazole
Isoxazole, 3,5-dimethyl-4-nitro-
DTXSID70294010
RefChem:91589
DTXCID30245149
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
32.63
TPSA
69.17
LogP / Solubility
WLOGP
1.2
MLOGP
1.05
XLogP3
1
Consensus LogP
1.08
Log S (ESOL)
-1.78
Class (ESOL)
Soluble
Log S (Ali)
-1.59
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.7
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)
-2.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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 (97.6%): 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
