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CAS 1374244-00-4 Dibenzyl Ethynylphosphonate molecular structure lightbox
CAS RN: 1374244-00-4

Dibenzyl Ethynylphosphonate

  • Product code: SSC-046966
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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
  • 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 1374244-00-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ＞95% 0 Out of Stock Hong Kong Inquiry

1374244-00-4 / [ethynyl(phenylmethoxy)phosphoryl]oxymethylbenzene

Standard CAS: 1374244-00-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1374244-00-4
Multi CAS
No
Molecular Formula
C16H15O3P
Molecular Weight
286.260000
Exact Mass
286.075881
SMILES
C#CP(=O)(OCC1=CC=CC=C1)OCC2=CC=CC=C2
InChI
InChI=1S/C16H15O3P/c1-2-20(17,18-13-15-9-5-3-6-10-15)19-14-16-11-7-4-8-12-16/h1,3-12H,13-14H2
InChIKey
MQZUGUDRKHIBND-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
12
Fraction Csp3
0.12
Rotatable bonds
6
H-bond acceptors
3
Molar refractivity
78.9
TPSA
35.53

LogP / Solubility

WLOGP
4.2
MLOGP
3.71
XLogP3
2.8
Consensus LogP
3.57
Log S (ESOL)
-4.31
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.94
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.73
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.48

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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