![CAS 800401-62-1 ethyl 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/800401-62-1.gif)
CAS RN: 800401-62-1
ethyl 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
- Product code: SSC-189050
Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 0.25g, 1g
- Available purity: >95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
800401-62-1 / ethyl 5-chloro-1H-pyrrolo[3,2-b]pyridine-2-carboxylate
Basic Information
CAS
800401-62-1
Multi CAS
Yes
Molecular Formula
C10H9CLN2O2
Molecular Weight
224.640000
Exact Mass
224.035255
InChI
InChI=1S/C10H9ClN2O2/c1-2-15-10(14)8-5-7-6(12-8)3-4-9(11)13-7/h3-5,12H,2H2,1H3
InChIKey
LMNLVPXIXMUABR-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
57.06
TPSA
54.98
LogP / Solubility
WLOGP
2.39
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-3.05
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.39
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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