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CAS 400045-51-4 Phosphonium,[(3’S)-1′-[(1,1-dimethylethoxy)carbonyl]-2-oxo[1,3′-bipyrrolidin]-3-yl]triphenyl-,bromide molecular structure lightbox
CAS RN: 400045-51-4

Phosphonium,[(3’S)-1′-[(1,1-dimethylethoxy)carbonyl]-2-oxo[1,3′-bipyrrolidin]-3-yl]triphenyl-,bromide

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250621 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS400045-51-4
  • Purity/Analytical Methods: >99.0%
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400045-51-4 / [1-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]-2-oxopyrrolidin-3-yl]-triphenylphosphanium bromide

Standard CAS: 400045-51-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
400045-51-4
Multi CAS
Yes
Molecular Formula
BC31H36O3PRn2
Molecular Weight
595.500000
Exact Mass
594.164690
InChI
InChI=1S/C31H36N2O3P.BrH/c1-31(2,3)36-30(35)32-21-19-24(23-32)33-22-20-28(29(33)34)37(25-13-7-4-8-14-25,26-15-9-5-10-16-26)27-17-11-6-12-18-27;/h4-18,24,28H,19-23H2,1-3H3;1H/q+1;/p-1/t24-,28?;/m0./s1
InChIKey
ZKEAMDLNJODGFF-UMBBOSETSA-M

Computed Properties

Structural Parameters

Heavy atom count
38
Aromatic heavy atom count
18
Fraction Csp3
0.35
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
151.48
TPSA
49.85

LogP / Solubility

WLOGP
1.59
MLOGP
1.45
XLogP3
1.59
Consensus LogP
1.54
Log S (ESOL)
-4.56
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.59
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.45
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-5.22

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
6

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