CAS RN: 874219-52-0
4-METHOXY-3-(PYRROLIDIN-1-YLSULPHONYL)BENZENEBORONIC ACID
Product Availability
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4 package records3 with current stock2 grade groups
- Product code: starshine_CAS874219-52-0
- Purity/Analytical Methods: >99.0%
874219-52-0 / (4-methoxy-3-pyrrolidin-1-ylsulfonylphenyl)boronic acid
Basic Information
CAS
874219-52-0
Multi CAS
Yes
Molecular Formula
BC11H16NO5S
Molecular Weight
285.130000
Exact Mass
285.084224
InChI
InChI=1S/C11H16BNO5S/c1-18-10-5-4-9(12(14)15)8-11(10)19(16,17)13-6-2-3-7-13/h4-5,8,14-15H,2-3,6-7H2,1H3
InChIKey
CMUQRJVOEZOCJL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
4
H-bond acceptors
5
H-bond donors
2
Molar refractivity
70.81
TPSA
87.07
LogP / Solubility
WLOGP
-0.84
MLOGP
-0.73
XLogP3
-0.84
Consensus LogP
-0.8
Log S (ESOL)
-1.05
Class (ESOL)
Soluble
Log S (Ali)
-1.29
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.3
Class (SILICOS-IT)
Soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.06
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5
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![CAS 874221-90-6 R-N-Methyl-N-[(1S)-1-phenylethyl]-Dinaphtho[2,1-d:1′,2′-f][1,3,2]dioxaphosphepin-4-aMine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/874221-90-6.gif)
