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CAS 1186609-70-0 3-Iodo-5-nitro-1H-pyrazolo[3,4-b]pyridine molecular structure lightbox
CAS RN: 1186609-70-0

3-Iodo-5-nitro-1H-pyrazolo[3,4-b]pyridine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250908 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1186609-70-0
  • Purity/Analytical Methods: >99.0%
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1186609-70-0 / 3-iodo-5-nitro-2H-pyrazolo[3,4-b]pyridine

3-Iodo-5-nitro-1H-pyrazolo[3,4-b]pyridine | 3-iodo-5-nitro-2H-pyrazolo[3,4-b]pyridine | SCHEMBL1593079

Standard CAS: 1186609-70-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1186609-70-0
Multi CAS
No
Molecular Formula
C6H3IN4O2
Molecular Weight
290.020000
Exact Mass
289.930070
SMILES
C1=C(C=NC2=NNC(=C21)I)[N+](=O)[O-]
InChI
InChI=1S/C6H3IN4O2/c7-5-4-1-3(11(12)13)2-8-6(4)10-9-5/h1-2H,(H,8,9,10)
InChIKey
WXGXNCHNODEFEM-UHFFFAOYSA-N
Synonyms
3-Iodo-5-nitro-1H-pyrazolo[3,4-b]pyridine 3-iodo-5-nitro-2H-pyrazolo[3,4-b]pyridine SCHEMBL1593079 DTXSID90736407 WXGXNCHNODEFEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
53.26
TPSA
84.71

LogP / Solubility

WLOGP
1.47
MLOGP
1.31
XLogP3
1.3
Consensus LogP
1.36
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.89
Class (SILICOS-IT)
Moderately 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)
-3.44

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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