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CAS 1788041-67-7 Ethyl 6-bromo-1H-pyrrolo[3,2-c]pyridine-2-carboxylate molecular structure lightbox
CAS RN: 1788041-67-7

Ethyl 6-bromo-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

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Batchno.20251207 100mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1788041-67-7
  • Purity/Analytical Methods: >99.0%
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1788041-67-7 / ethyl 6-bromo-1H-pyrrolo[3,2-c]pyridine-2-carboxylate

Standard CAS: 1788041-67-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1788041-67-7
Multi CAS
No
Molecular Formula
C10H9BrN2O2
Molecular Weight
269.090000
Exact Mass
267.984740
SMILES
CCOC(=O)C1=CC2=CN=C(C=C2N1)Br
InChI
InChI=1S/C10H9BrN2O2/c1-2-15-10(14)8-3-6-5-12-9(11)4-7(6)13-8/h3-5,13H,2H2,1H3
InChIKey
LKJTTZONGOVOKB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
59.75
TPSA
54.98

LogP / Solubility

WLOGP
2.5
MLOGP
2.21
XLogP3
2.6
Consensus LogP
2.44
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.73
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
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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