CAS RN: 527704-58-1
Phosphonic acid, P-(3,4-dihydro-2-methyl-1-oxido-2H-pyrrol-2-yl)-, bis(1-methylethyl) ester
Product Availability
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3 package records0 with current stock1 grade group
- Product code: starshine_CAS527704-58-1
- Purity/Analytical Methods: >99.0%
527704-58-1 / 2-di(propan-2-yloxy)phosphoryl-2-methyl-1-oxido-3,4-dihydropyrrol-1-ium
Basic Information
CAS
527704-58-1
Multi CAS
No
Molecular Formula
C11H22NO4P
Molecular Weight
263.270000
Exact Mass
263.128645
InChI
InChI=1S/C11H22NO4P/c1-9(2)15-17(14,16-10(3)4)11(5)7-6-8-12(11)13/h8-10H,6-7H2,1-5H3
InChIKey
JQERKXDWSAKBRU-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Fraction Csp3
0.91
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
67.38
TPSA
61.6
LogP / Solubility
WLOGP
3.12
MLOGP
2.75
XLogP3
0.3
Consensus LogP
2.06
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.97
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.56
Class (SILICOS-IT)
Slightly 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)
-2.11
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
2
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![CAS 528521-87-1 (R)-(+)-7,7′-BIS[DI(4-METHYLPHENYL)PHOSPHINO]-2,2′,3,3′-TETRAHYDRO-1,1′-SPIROBIINDANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/528521-87-1.gif)
![CAS 528521-89-3 (S)-(-)-7,7′-BIS[DI(3,5-DIMETHYLPHENYL)PHOSPHINO]-2,2′,3,3′-TETRAHYDRO-1,1′-SPIROBIINDANE molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/528521-89-3.gif)
