![CAS 928653-77-4 5-FLUORO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLICACIDTERT-BUTYLESTER molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/928653-77-4.gif)
CAS RN: 928653-77-4
5-FLUORO-PYRROLO[2,3-B]PYRIDINE-1-CARBOXYLICACIDTERT-BUTYLESTER
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS928653-77-4
- Purity/Analytical Methods: >99.0%
928653-77-4 / tert-butyl 5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
Basic Information
CAS
928653-77-4
Multi CAS
Yes
Molecular Formula
C12FH13N2O2
Molecular Weight
236.240000
Exact Mass
236.096106
InChI
InChI=1S/C12H13FN2O2/c1-12(2,3)17-11(16)15-5-4-8-6-9(13)7-14-10(8)15/h4-7H,1-3H3
InChIKey
HKZLVKNLNVZTAQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
9
Fraction Csp3
0.33
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
61.32
TPSA
44.12
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
2.6
Consensus LogP
2.72
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.63
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
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)
-2.06
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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