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CAS 1537208-18-6 6-bromo-1-methyl-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile molecular structure lightbox
CAS RN: 1537208-18-6

6-bromo-1-methyl-1H-pyrrolo[3,2-b]pyridine-5-carbonitrile

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Batchno.20250609 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1537208-18-6
  • Purity/Analytical Methods: >99.0%
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1537208-18-6 / 6-bromo-1-methylpyrrolo[3,2-b]pyridine-5-carbonitrile

Standard CAS: 1537208-18-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1537208-18-6
Multi CAS
No
Molecular Formula
C9H6BrN3
Molecular Weight
236.070000
Exact Mass
234.974510
SMILES
CN1C=CC2=NC(=C(C=C21)Br)C#N
InChI
InChI=1S/C9H6BrN3/c1-13-3-2-7-9(13)4-6(10)8(5-11)12-7/h2-4H,1H3
InChIKey
DLFHMKHLDKMCIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
H-bond acceptors
3
Molar refractivity
53.13
TPSA
41.61

LogP / Solubility

WLOGP
2.21
MLOGP
1.95
XLogP3
1.8
Consensus LogP
1.99
Log S (ESOL)
-3.21
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.03
Class (SILICOS-IT)
Poorly 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)
-2.59

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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