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CAS 157188-20-0 Butanedioic acid, 2-(triphenylphosphoranylidene)-, 4-(1,1-diMethylethyl) 1-ethyl ester molecular structure lightbox
CAS RN: 157188-20-0

Butanedioic acid, 2-(triphenylphosphoranylidene)-, 4-(1,1-diMethylethyl) 1-ethyl ester

  • Product code: SSC-066286
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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 157188-20-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

157188-20-0 / 3-O-tert-butyl 1-O-ethyl 2-(triphenyl-lambda5-phosphanylidene)propanedioate

Standard CAS: 157188-20-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
157188-20-0
Multi CAS
No
Molecular Formula
C27H29O4P
Molecular Weight
448.500000
Exact Mass
448.180346
SMILES
CCOC(=O)C(=P(C1=CC=CC=C1)(C2=CC=CC=C2)C3=CC=CC=C3)C(=O)OC(C)(C)C
InChI
InChI=1S/C27H29O4P/c1-5-30-25(28)24(26(29)31-27(2,3)4)32(21-15-9-6-10-16-21,22-17-11-7-12-18-22)23-19-13-8-14-20-23/h6-20H,5H2,1-4H3
InChIKey
VFEJTDRXOOCVIT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
32
Aromatic heavy atom count
18
Fraction Csp3
0.22
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
132.63
TPSA
52.6

LogP / Solubility

WLOGP
4.06
MLOGP
3.6
XLogP3
5.6
Consensus LogP
4.42
Log S (ESOL)
-5.2
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.17
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
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)
-2.57

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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