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CAS 122590-77-6 4-Azido-2,3,5,6-tetrafluorobenzoic Acid molecular structure lightbox
CAS RN: 122590-77-6

4-Azido-2,3,5,6-tetrafluorobenzoic Acid

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4 package records4 with current stock1 grade group
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Batchno.20250619 100mg In stock Inquiry
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  • Product code: ICTA2674
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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122590-77-6 / 4-azido-2,3,5,6-tetrafluorobenzoic acid

Standard CAS: 122590-77-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
122590-77-6
Multi CAS
No
Molecular Formula
C7HF4N3O2
Molecular Weight
235.100000
Exact Mass
235.000489
SMILES
C1(=C(C(=C(C(=C1F)F)N=[N+]=[N-])F)F)C(=O)O
InChI
InChI=1S/C7HF4N3O2/c8-2-1(7(15)16)3(9)5(11)6(4(2)10)13-14-12/h(H,15,16)
InChIKey
IOJFHZXQSLNAQJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
42.04
TPSA
86.06

LogP / Solubility

WLOGP
2.88
MLOGP
2.54
XLogP3
2.8
Consensus LogP
2.74
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.11

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Flammable Irritant
Signal
Danger
GHS Hazard Statements
H228 (100%): Flammable solid [Danger Flammable solids] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (97.5%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P240, P241, P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501

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