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CAS 1192813-41-4 2-(difluoromethoxy)-5-nitropyridine molecular structure lightbox
CAS RN: 1192813-41-4

2-(difluoromethoxy)-5-nitropyridine

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260112 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1192813-41-4
  • Purity/Analytical Methods: >99.0%
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1192813-41-4 / 2-(difluoromethoxy)-5-nitropyridine

2-(DIFLUOROMETHOXY)-5-NITROPYRIDINE | RefChem:460627 | 828-906-9

Standard CAS: 1192813-41-4 Multi CAS: Yes
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1192813-41-4
Multi CAS
Yes
Molecular Formula
C6H4F2N2O3
Molecular Weight
190.100000
Exact Mass
190.018998
SMILES
C1=CC(=NC=C1[N+](=O)[O-])OC(F)F
InChI
InChI=1S/C6H4F2N2O3/c7-6(8)13-5-2-1-4(3-9-5)10(11)12/h1-3,6H
InChIKey
WLHADOSXRICWAB-UHFFFAOYSA-N
Synonyms
2-(DIFLUOROMETHOXY)-5-NITROPYRIDINE RefChem:460627 828-906-9 Pyridine, 2-(difluoromethoxy)-5-nitro- MFCD11847317

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
2.5
Consensus LogP
1.83
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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (50%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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