![CAS 1083181-12-7 1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1083181-12-7.gif)
CAS RN: 1083181-12-7
1-Benzenesulfonyl-1H-pyrrolo[2,3-b]pyridine-5-carboxylic acid methyl ester
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260606 | 50mg / 100mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1083181-12-7
- Purity/Analytical Methods: >99.0%
1083181-12-7 / methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carboxylate
methyl 1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate | methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carboxylate | 1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLIC ACID METHYL ESTER
Basic Information
CAS
1083181-12-7
Multi CAS
No
Molecular Formula
C15H12N2O4S
Molecular Weight
316.300000
Exact Mass
316.051778
SMILES
COC(=O)C1=CN=C2C(=C1)C=CN2S(=O)(=O)C3=CC=CC=C3
InChI
InChI=1S/C15H12N2O4S/c1-21-15(18)12-9-11-7-8-17(14(11)16-10-12)22(19,20)13-5-3-2-4-6-13/h2-10H,1H3
InChIKey
VREOHBULJZYTSR-UHFFFAOYSA-N
Synonyms
methyl 1-(phenylsulfonyl)-1H-pyrrolo[2,3-b]pyridine-5-carboxylate
methyl 1-(benzenesulfonyl)pyrrolo[2,3-b]pyridine-5-carboxylate
1-(PHENYLSULFONYL)-1H-PYRROLO[2,3-B]PYRIDINE-5-CARBOXYLIC ACID METHYL ESTER
1H-Pyrrolo[2,3-b]pyridine-5-carboxylic acid, 1-(phenylsulfonyl)-, methyl ester
MFCD11558992
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
15
Fraction Csp3
0.07
Rotatable bonds
3
H-bond acceptors
6
Molar refractivity
80.1
TPSA
78.26
LogP / Solubility
WLOGP
2.06
MLOGP
1.83
XLogP3
2.3
Consensus LogP
2.06
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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