CAS RN: 1083181-28-5
Ethyl 5-chloro-7-azaindol…
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260410 | 100mg / 500mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1083181-28-5
- Purity/Analytical Methods: >99.0%
1083181-28-5 / ethyl 5-chloro-1H-pyrrolo[2,3-b]pyridine-2-carboxylate
1H-Pyrrolo(2,3-b)pyridine-2-carboxylic acid, 5-chloro-, ethyl ester | 1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID, 5-CHLORO-, ETHYL ESTER | RefChem:240782
Basic Information
CAS
1083181-28-5
Multi CAS
No
Molecular Formula
C10H9ClN2O2
Molecular Weight
224.640000
Exact Mass
224.035255
SMILES
CCOC(=O)C1=CC2=CC(=CN=C2N1)Cl
InChI
InChI=1S/C10H9ClN2O2/c1-2-15-10(14)8-4-6-3-7(11)5-12-9(6)13-8/h3-5H,2H2,1H3,(H,12,13)
InChIKey
MCPIPCPCQWSNDL-UHFFFAOYSA-N
Synonyms
1H-Pyrrolo(2,3-b)pyridine-2-carboxylic acid, 5-chloro-, ethyl ester
1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLIC ACID, 5-CHLORO-, ETHYL ESTER
RefChem:240782
ETHYL 5-CHLORO-1H-PYRROLO[2,3-B]PYRIDINE-2-CARBOXYLATE
MFCD11559021
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
2.5
Consensus LogP
2.33
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
Leadlikeness
No
Synthetic Accessibility
1.5
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