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CAS 159556-72-6 3-Azetidinone, 1-diphenylMethyl-2,2-diMethyl- molecular structure lightbox
CAS RN: 159556-72-6

3-Azetidinone, 1-diphenylMethyl-2,2-diMethyl-

  • Product code: SSC-067512
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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: 1g
  • Available purity: ≥95%
  • 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 159556-72-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

159556-72-6 / 1-benzhydryl-2,2-dimethylazetidin-3-one

Standard CAS: 159556-72-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
159556-72-6
Multi CAS
No
Molecular Formula
C18H19NO
Molecular Weight
265.300000
Exact Mass
265.146664
SMILES
CC1(C(=O)CN1C(C2=CC=CC=C2)C3=CC=CC=C3)C
InChI
InChI=1S/C18H19NO/c1-18(2)16(20)13-19(18)17(14-9-5-3-6-10-14)15-11-7-4-8-12-15/h3-12,17H,13H2,1-2H3
InChIKey
HKKKHPBFJDQJQM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.28
Rotatable bonds
3
H-bond acceptors
2
Molar refractivity
80.52
TPSA
20.31

LogP / Solubility

WLOGP
3.44
MLOGP
3.03
XLogP3
3.7
Consensus LogP
3.39
Log S (ESOL)
-3.9
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.22
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.6
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.9

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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