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CAS RN: 306936-53-8
METHYL 5-(CHLOROSULFONYL)-1-METHYL-1H-PYRROLE-2-CARBOXYLATE
Product Availability
Choose a grade to view its available package options.
2 package records0 with current stock1 grade group
- Product code: starshine_CAS306936-53-8
- Purity/Analytical Methods: >99.0%
306936-53-8 / methyl 5-chlorosulfonyl-1-methylpyrrole-2-carboxylate
Basic Information
CAS
306936-53-8
Multi CAS
Yes
Molecular Formula
C7H8CLNO4S
Molecular Weight
237.660000
Exact Mass
236.986257
InChI
InChI=1S/C7H8ClNO4S/c1-9-5(7(10)13-2)3-4-6(9)14(8,11)12/h3-4H,1-2H3
InChIKey
AKPDQZQBPBSNPS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
49.79
TPSA
65.37
LogP / Solubility
WLOGP
0.74
MLOGP
0.66
XLogP3
1.2
Consensus LogP
0.87
Log S (ESOL)
-1.91
Class (ESOL)
Soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.64
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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![CAS 306936-65-2 3-[4-(TRIFLUOROMETHYL)PHENYL]-1H-PYRAZOLE-4-CARBALDEHYDE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/306936-65-2(2).gif)
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![CAS 306937-20-2 Benzoic acid, 5-bromo-2-[[(1,1-dimethylethoxy)carbonyl]amino]- (9CI) molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/306937-20-2(2).gif)