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CAS 21204-67-1 methyl (triphenylphosphoranylidene)acetate molecular structure lightbox
CAS RN: 21204-67-1

methyl (triphenylphosphoranylidene)acetate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250614 1g / 5g / 10g / 25g / 100g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-101269
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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 21204-67-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

21204-67-1 / methyl 2-(triphenyl-lambda5-phosphanylidene)acetate

Standard CAS: 21204-67-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21204-67-1
Multi CAS
No
Molecular Formula
C21H19O2P
Molecular Weight
334.300000
Exact Mass
334.112267
SMILES
COC(=O)C=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3
InChI
InChI=1S/C21H19O2P/c1-23-21(22)17-24(18-11-5-2-6-12-18,19-13-7-3-8-14-19)20-15-9-4-10-16-20/h2-17H,1H3
InChIKey
NTNUDYROPUKXNA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
24
Aromatic heavy atom count
18
Fraction Csp3
0.05
Rotatable bonds
4
H-bond acceptors
2
Molar refractivity
103.23
TPSA
26.3

LogP / Solubility

WLOGP
2.96
MLOGP
2.62
XLogP3
4
Consensus LogP
3.19
Log S (ESOL)
-4.07
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.44
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.77
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)
-2.66

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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