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CAS 88109-06-2 (S)-3-(TRITYLAMINO)-2-OXETANONE molecular structure lightbox
CAS RN: 88109-06-2

(S)-3-(TRITYLAMINO)-2-OXETANONE

  • Product code: SSC-198574
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 88109-06-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Beijing Inquiry

88109-06-2 / 3-(tritylamino)oxetan-2-one

Standard CAS: 88109-06-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
88109-06-2
Multi CAS
Yes
Molecular Formula
C22H19NO2
Molecular Weight
329.400000
Exact Mass
329.141579
InChI
InChI=1S/C22H19NO2/c24-21-20(16-25-21)23-22(17-10-4-1-5-11-17,18-12-6-2-7-13-18)19-14-8-3-9-15-19/h1-15,20,23H,16H2/t20-/m0/s1
InChIKey
WKOYUOGPQDPOFV-FQEVSTJZSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.14
Rotatable bonds
5
H-bond acceptors
3
H-bond donors
1
Molar refractivity
97.09
TPSA
38.33

LogP / Solubility

WLOGP
3.49
MLOGP
3.09
XLogP3
4.2
Consensus LogP
3.59
Log S (ESOL)
-4.29
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.25

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
3.5

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