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CAS 2605-68-7 Methyl 2-(triphenylphosphoranylidene)propanoate molecular structure lightbox
CAS RN: 2605-68-7

Methyl 2-(triphenylphosphoranylidene)propanoate

  • Product code: SSC-122890
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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, 5g, 10g, 25g
  • 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 2605-68-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry
10g ≥95% 0 Out of Stock Beijing Inquiry
25g ≥95% 0 Out of Stock Beijing Inquiry

2605-68-7 / methyl 2-(triphenyl-lambda5-phosphanylidene)propanoate

Standard CAS: 2605-68-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2605-68-7
Multi CAS
No
Molecular Formula
C22H21O2P
Molecular Weight
348.400000
Exact Mass
348.127917
SMILES
CC(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC
InChI
InChI=1S/C22H21O2P/c1-18(22(23)24-2)25(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-17H,1-2H3
InChIKey
WCXPAYJKBTVUBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
18
Fraction Csp3
0.09
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
107.85
TPSA
26.3

LogP / Solubility

WLOGP
3.35
MLOGP
2.96
XLogP3
4
Consensus LogP
3.44
Log S (ESOL)
-4.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.83
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.18
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5

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