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CAS 1245646-53-0 1H-Pyrrolo[2,3-b]pyridine, 4-bromo-5-nitro-1-(phenylsulfonyl)- molecular structure lightbox
CAS RN: 1245646-53-0

1H-Pyrrolo[2,3-b]pyridine, 4-bromo-5-nitro-1-(phenylsulfonyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250614 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1245646-53-0
  • Purity/Analytical Methods: >99.0%
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1245646-53-0 / 1-(benzenesulfonyl)-4-bromo-5-nitropyrrolo[2,3-b]pyridine

Standard CAS: 1245646-53-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1245646-53-0
Multi CAS
No
Molecular Formula
C13H8BrN3O4S
Molecular Weight
382.190000
Exact Mass
380.941890
SMILES
C1=CC=C(C=C1)S(=O)(=O)N2C=CC3=C(C(=CN=C32)[N+](=O)[O-])Br
InChI
InChI=1S/C13H8BrN3O4S/c14-12-10-6-7-16(13(10)15-8-11(12)17(18)19)22(20,21)9-4-2-1-3-5-9/h1-8H
InChIKey
YXUHIHIADYTVEQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
22
Aromatic heavy atom count
15
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
83.11
TPSA
95.1

LogP / Solubility

WLOGP
2.94
MLOGP
2.61
XLogP3
3
Consensus LogP
2.85
Log S (ESOL)
-4.37
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.95
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.96

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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