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: 5g, 1g, 10g, 0.1g, 0.25g
- Available purity: >95%
- 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 |
|---|---|---|---|---|
| 5g | >95% | 5 In Stock | Shenzhen | Inquiry |
| 1g | >95% | 4 In Stock | Shanghai | Inquiry |
| 10g | >95% | 3 In Stock | Beijing | Inquiry |
| 0.1g | >95% | 1 In Stock | Beijing | Inquiry |
| 0.25g | >95% | 1 In Stock | Shenzhen | Inquiry |
1111637-77-4 / 3-(difluoromethoxy)-2-nitropyridine
3-(difluoromethoxy)-2-nitropyridine | MFCD12405787 | SCHEMBL8563924
Basic Information
CAS
1111637-77-4
Multi CAS
No
Molecular Formula
C6H4F2N2O3
Molecular Weight
190.100000
Exact Mass
190.018998
SMILES
C1=CC(=C(N=C1)[N+](=O)[O-])OC(F)F
InChI
InChI=1S/C6H4F2N2O3/c7-6(8)13-4-2-1-3-9-5(4)10(11)12/h1-3,6H
InChIKey
QIAOBDSINGSZRL-UHFFFAOYSA-N
Synonyms
3-(difluoromethoxy)-2-nitropyridine
MFCD12405787
SCHEMBL8563924
YQF1413
DTXSID801292373
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.17
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
37.52
TPSA
65.26
LogP / Solubility
WLOGP
1.59
MLOGP
1.4
XLogP3
1.7
Consensus LogP
1.56
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.27
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.58
Class (SILICOS-IT)
Moderately 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)
-2.75
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
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