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CAS 1000340-54-4 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile, 3-bromo- molecular structure lightbox
CAS RN: 1000340-54-4

1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile, 3-bromo-

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Batchno.20250126 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1000340-54-4
  • Purity/Analytical Methods: >99.0%
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1000340-54-4 / 3-bromo-1H-pyrrolo[2,3-b]pyridine-4-carbonitrile

1000340-54-4 | 3-BROMO-1H-PYRROLO[2,3-B]PYRIDINE-4-CARBONITRILE | 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile, 3-bromo-

Standard CAS: 1000340-54-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1000340-54-4
Multi CAS
Yes
Molecular Formula
C8H4BrN3
Molecular Weight
222.040000
Exact Mass
220.958860
SMILES
C1=CN=C2C(=C1C#N)C(=CN2)Br
InChI
InChI=1S/C8H4BrN3/c9-6-4-12-8-7(6)5(3-10)1-2-11-8/h1-2,4H,(H,11,12)
InChIKey
FPRVLASCPHZFRN-UHFFFAOYSA-N
Synonyms
1000340-54-4 3-BROMO-1H-PYRROLO[2,3-B]PYRIDINE-4-CARBONITRILE 1H-Pyrrolo[2,3-b]pyridine-4-carbonitrile, 3-bromo- MFCD09880143 DTXSID30646899

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
1.7
Consensus LogP
1.95
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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