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CAS 111160-56-6 Diphenyl (2,3-Dihydro-2-thioxo-3-benzoxazolyl)phosphonate molecular structure lightbox
CAS RN: 111160-56-6

Diphenyl (2,3-Dihydro-2-thioxo-3-benzoxazolyl)phosphonate

  • Product code: SSC-012017
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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: ≥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 111160-56-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

111160-56-6 / 3-diphenoxyphosphoryl-1,3-benzoxazole-2-thione

DTXSID00455233 | Diphenyl (2-sulfanylidene-1,3-benzoxazol-3(2H)-yl)phosphonate | RefChem:338915

Standard CAS: 111160-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
111160-56-6
Multi CAS
No
Molecular Formula
C19H14NO4PS
Molecular Weight
383.400000
Exact Mass
383.038116
SMILES
C1=CC=C(C=C1)OP(=O)(N2C3=CC=CC=C3OC2=S)OC4=CC=CC=C4
InChI
InChI=1S/C19H14NO4PS/c21-25(23-15-9-3-1-4-10-15,24-16-11-5-2-6-12-16)20-17-13-7-8-14-18(17)22-19(20)26/h1-14H
InChIKey
POSVXIWJQXSIIP-UHFFFAOYSA-N
Synonyms
DTXSID00455233 Diphenyl (2-sulfanylidene-1,3-benzoxazol-3(2H)-yl)phosphonate RefChem:338915 DTXCID90406052 Diphenyl (2,3-Dihydro-2-thioxo-3-benzoxazolyl)phosphonate

Computed Properties

Structural Parameters

Heavy atom count
26
Aromatic heavy atom count
21
Rotatable bonds
5
H-bond acceptors
6
Molar refractivity
102.18
TPSA
53.6

LogP / Solubility

WLOGP
6.08
MLOGP
5.37
XLogP3
5
Consensus LogP
5.48
Log S (ESOL)
-6.31
Class (ESOL)
Insoluble
Log S (Ali)
-7.09
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.8
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
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.74

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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