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CAS 192937-52-3 4-(2-phenyl-5,6-dihydro-1,4-oxathiin-3-yl)-N,N-ditetradecylaniline molecular structure lightbox
CAS RN: 192937-52-3

4-(2-phenyl-5,6-dihydro-1,4-oxathiin-3-yl)-N,N-ditetradecylaniline

  • Product code: SSC-090230
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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 192937-52-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

192937-52-3 / 4-(6-phenyl-2,3-dihydro-1,4-oxathiin-5-yl)-N,N-di(tetradecyl)aniline

Standard CAS: 192937-52-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
192937-52-3
Multi CAS
No
Molecular Formula
C44H71NOS
Molecular Weight
662.100000
Exact Mass
661.525637
SMILES
CCCCCCCCCCCCCCN(CCCCCCCCCCCCCC)C1=CC=C(C=C1)C2=C(OCCS2)C3=CC=CC=C3
InChI
InChI=1S/C44H71NOS/c1-3-5-7-9-11-13-15-17-19-21-23-28-36-45(37-29-24-22-20-18-16-14-12-10-8-6-4-2)42-34-32-41(33-35-42)44-43(46-38-39-47-44)40-30-26-25-27-31-40/h25-27,30-35H,3-24,28-29,36-39H2,1-2H3
InChIKey
QCYPTOQJMGZHIO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
47
Aromatic heavy atom count
12
Fraction Csp3
0.68
Rotatable bonds
29
H-bond acceptors
3
Molar refractivity
212.48
TPSA
12.47

LogP / Solubility

WLOGP
14.48
MLOGP
12.8
XLogP3
17.5
Consensus LogP
14.93
Log S (ESOL)
-11.35
Class (ESOL)
Insoluble
Log S (Ali)
-15.45
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-19.47
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
3.52

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

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