![CAS 1125592-35-9 1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 4,6-dichloro-, methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1125592-35-9.gif)
CAS RN: 1125592-35-9
1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 4,6-dichloro-, methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260122 | 100mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1125592-35-9
- Purity/Analytical Methods: >99.0%
1125592-35-9 / methyl 4,6-dichloropyrrolo[2,3-b]pyridine-1-carboxylate
Methyl 4,6-dichloro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate | 1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 4,6-dichloro-, methyl ester | METHYL 4,6-DICHLOROPYRROLO[2,3-B]PYRIDINE-1-CARBOXYLATE
Basic Information
CAS
1125592-35-9
Multi CAS
No
Molecular Formula
C9H6Cl2N2O2
Molecular Weight
245.060000
Exact Mass
243.980633
SMILES
COC(=O)N1C=CC2=C1N=C(C=C2Cl)Cl
InChI
InChI=1S/C9H6Cl2N2O2/c1-15-9(14)13-3-2-5-6(10)4-7(11)12-8(5)13/h2-4H,1H3
InChIKey
ATYBAVIVPHNQMM-UHFFFAOYSA-N
Synonyms
Methyl 4,6-dichloro-1H-pyrrolo[2,3-b]pyridine-1-carboxylate
1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid, 4,6-dichloro-, methyl ester
METHYL 4,6-DICHLOROPYRROLO[2,3-B]PYRIDINE-1-CARBOXYLATE
1H-Pyrrolo[2,3-b]pyridine-1-carboxylic acid,4,6-dichloro-,methyl ester
SCHEMBL4050540
Computed Properties
Structural Parameters
Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
57.56
TPSA
44.12
LogP / Solubility
WLOGP
2.96
MLOGP
2.61
XLogP3
3.1
Consensus LogP
2.89
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.7
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.71
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)
-2.12
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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