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CAS 1190318-05-8 3-Chloro-5-nitro-7-azaindole molecular structure lightbox
CAS RN: 1190318-05-8

3-Chloro-5-nitro-7-azaindole

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251129 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1190318-05-8
  • Purity/Analytical Methods: >99.0%
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1190318-05-8 / 3-chloro-5-nitro-1H-pyrrolo[2,3-b]pyridine

3-chloro-5-nitro-1H-pyrrolo[2,3-b]pyridine | 1H-Pyrrolo[2,3-b]pyridine, 3-chloro-5-nitro- | SCHEMBL23926473

Standard CAS: 1190318-05-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190318-05-8
Multi CAS
No
Molecular Formula
C7H4ClN3O2
Molecular Weight
197.580000
Exact Mass
196.999204
SMILES
C1=C(C=NC2=C1C(=CN2)Cl)[N+](=O)[O-]
InChI
InChI=1S/C7H4ClN3O2/c8-6-3-10-7-5(6)1-4(2-9-7)11(12)13/h1-3H,(H,9,10)
InChIKey
URNOOJJDRGVAFT-UHFFFAOYSA-N
Synonyms
3-chloro-5-nitro-1H-pyrrolo[2,3-b]pyridine 1H-Pyrrolo[2,3-b]pyridine, 3-chloro-5-nitro- SCHEMBL23926473 SCHEMBL30505899 MFCD12962908

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
47.76
TPSA
71.82

LogP / Solubility

WLOGP
2.12
MLOGP
1.87
XLogP3
1.8
Consensus LogP
1.93
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.71
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.83
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.42

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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