CAS RN: 1308384-40-8
2-(Methoxymethyl)-1-pyrrolidinesulfonyl chloride
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS1308384-40-8
- Purity/Analytical Methods: >99.0%
1308384-40-8 / 2-(methoxymethyl)pyrrolidine-1-sulfonyl chloride
Basic Information
CAS
1308384-40-8
Multi CAS
No
Molecular Formula
C6H12ClNO3S
Molecular Weight
213.680000
Exact Mass
213.022642
SMILES
COCC1CCCN1S(=O)(=O)Cl
InChI
InChI=1S/C6H12ClNO3S/c1-11-5-6-3-2-4-8(6)12(7,9)10/h6H,2-5H2,1H3
InChIKey
ZLZQXGXZMQYGDJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
46.38
TPSA
46.61
LogP / Solubility
WLOGP
0.58
MLOGP
0.51
XLogP3
0.7
Consensus LogP
0.6
Log S (ESOL)
-1.33
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.89
Class (SILICOS-IT)
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)
-3.61
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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![CAS 1308384-58-8 IMidazo[1,2-b]pyridazine-3-carboxylic acid molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1308384-58-8.gif)
