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CAS 157904-66-0 (4S,4’S,5R,5’R)-2,2′-methylenebis[4,5-dihydro-4,5-diphenyl-Oxazole molecular structure lightbox
CAS RN: 157904-66-0

(4S,4’S,5R,5’R)-2,2′-methylenebis[4,5-dihydro-4,5-diphenyl-Oxazole

  • Product code: SSC-066598
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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: 0.1g, 0.25g, 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 157904-66-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Beijing Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

157904-66-0 / (4S,5R)-2-[[(4S,5R)-4,5-diphenyl-4,5-dihydro-1,3-oxazol-2-yl]methyl]-4,5-diphenyl-4,5-dihydro-1,3-oxazole

Standard CAS: 157904-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157904-66-0
Multi CAS
No
Molecular Formula
C31H26N2O2
Molecular Weight
458.500000
Exact Mass
458.199428
SMILES
C1=CC=C(C=C1)[C@H]2[C@H](OC(=N2)CC3=N[C@H]([C@H](O3)C4=CC=CC=C4)C5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C31H26N2O2/c1-5-13-22(14-6-1)28-30(24-17-9-3-10-18-24)34-26(32-28)21-27-33-29(23-15-7-2-8-16-23)31(35-27)25-19-11-4-12-20-25/h1-20,28-31H,21H2/t28-,29-,30+,31+/m0/s1
InChIKey
BVEHHQYXICTXGR-SYQUUIDJSA-N

Computed Properties

Structural Parameters

Heavy atom count
35
Aromatic heavy atom count
24
Fraction Csp3
0.16
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
138.39
TPSA
43.18

LogP / Solubility

WLOGP
7.2
MLOGP
6.37
XLogP3
6
Consensus LogP
6.52
Log S (ESOL)
-7.33
Class (ESOL)
Insoluble
Log S (Ali)
-8.52
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.34
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.41

Drug-likeness / Medicinal Chemistry

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

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