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CAS 1426423-96-2 3-IODO-5-(TRIFLUOROMETHOXY)-1H-INDAZOLE molecular structure lightbox
CAS RN: 1426423-96-2

3-IODO-5-(TRIFLUOROMETHOXY)-1H-INDAZOLE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260115 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1426423-96-2
  • Purity/Analytical Methods: >99.0%
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1426423-96-2 / 3-iodo-5-(trifluoromethoxy)-2H-indazole

Standard CAS: 1426423-96-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1426423-96-2
Multi CAS
No
Molecular Formula
C8H4F3IN2O
Molecular Weight
328.030000
Exact Mass
327.932040
SMILES
C1=CC2=NNC(=C2C=C1OC(F)(F)F)I
InChI
InChI=1S/C8H4F3IN2O/c9-8(10,11)15-4-1-2-6-5(3-4)7(12)14-13-6/h1-3H,(H,13,14)
InChIKey
KCJAKLOGYIQMHQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
55.49
TPSA
37.91

LogP / Solubility

WLOGP
3.07
MLOGP
2.71
XLogP3
3.4
Consensus LogP
3.06
Log S (ESOL)
-4.18
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.46
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.46
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

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

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