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CAS 1190310-21-4 3-BroMo-4-cyano-6-azaindole molecular structure lightbox
CAS RN: 1190310-21-4

3-BroMo-4-cyano-6-azaindole

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251018 100mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1190310-21-4
  • Purity/Analytical Methods: >99.0%
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1190310-21-4 / 3-bromo-1H-pyrrolo[2,3-c]pyridine-4-carbonitrile

3-bromo-1H-pyrrolo[2,3-c]pyridine-4-carbonitrile | 1H-Pyrrolo[2,3-c]pyridine-4-carbonitrile, 3-bromo- | DTXSID001235965

Standard CAS: 1190310-21-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1190310-21-4
Multi CAS
No
Molecular Formula
C8H4BrN3
Molecular Weight
222.040000
Exact Mass
220.958860
SMILES
C1=C(C2=C(N1)C=NC=C2C#N)Br
InChI
InChI=1S/C8H4BrN3/c9-6-3-12-7-4-11-2-5(1-10)8(6)7/h2-4,12H
InChIKey
JPYHIKVSUAECOO-UHFFFAOYSA-N
Synonyms
3-bromo-1H-pyrrolo[2,3-c]pyridine-4-carbonitrile 1H-Pyrrolo[2,3-c]pyridine-4-carbonitrile, 3-bromo- DTXSID001235965 3-Bromo-6-azaindole-4-carbonitrile MFCD12963364

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
9
H-bond acceptors
2
H-bond donors
1
Molar refractivity
48.51
TPSA
52.47

LogP / Solubility

WLOGP
2.2
MLOGP
1.94
XLogP3
1.4
Consensus LogP
1.85
Log S (ESOL)
-3.16
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.97
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.93
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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