![CAS 1191272-69-1 1H-Pyrrole-2-carboxylic acid, 1-[(4-Methylphenyl)sulfonyl]-4-(1-oxopropyl)-, Methyl ester molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1191272-69-1.gif)
CAS RN: 1191272-69-1
1H-Pyrrole-2-carboxylic acid, 1-[(4-Methylphenyl)sulfonyl]-4-(1-oxopropyl)-, Methyl ester
- Product code: SSC-019608
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: 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Hong Kong | Inquiry |
1191272-69-1 / methyl 1-(4-methylphenyl)sulfonyl-4-propanoylpyrrole-2-carboxylate
Methyl 4-propionyl-1-tosyl-1H-pyrrole-2-carboxylate | 1H-Pyrrole-2-carboxylic acid, 1-[(4-methylphenyl)sulfonyl]-4-(1-oxopropyl)-, methyl ester | MFCD25977351
Basic Information
CAS
1191272-69-1
Multi CAS
No
Molecular Formula
C16H17NO5S
Molecular Weight
335.400000
Exact Mass
335.082744
SMILES
CCC(=O)C1=CN(C(=C1)C(=O)OC)S(=O)(=O)C2=CC=C(C=C2)C
InChI
InChI=1S/C16H17NO5S/c1-4-15(18)12-9-14(16(19)22-3)17(10-12)23(20,21)13-7-5-11(2)6-8-13/h5-10H,4H2,1-3H3
InChIKey
SICPTKWSFLGUEH-UHFFFAOYSA-N
Synonyms
Methyl 4-propionyl-1-tosyl-1H-pyrrole-2-carboxylate
1H-Pyrrole-2-carboxylic acid, 1-[(4-methylphenyl)sulfonyl]-4-(1-oxopropyl)-, methyl ester
MFCD25977351
methyl 1-(4-methylphenyl)sulfonyl-4-propanoylpyrrole-2-carboxylate
SCHEMBL18281394
Computed Properties
Structural Parameters
Heavy atom count
23
Aromatic heavy atom count
11
Fraction Csp3
0.25
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
84.16
TPSA
82.44
LogP / Solubility
WLOGP
2.41
MLOGP
2.14
XLogP3
2.6
Consensus LogP
2.38
Log S (ESOL)
-3.46
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.05
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.44
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.05
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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