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CAS 1911578-98-7 2-Ethylbutyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate molecular structure lightbox
CAS RN: 1911578-98-7

2-Ethylbutyl ((S)-(perfluorophenoxy)(phenoxy)phosphoryl)-L-alaninate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251011 1g In stock Shanghai Inquiry
  • Product code: SSC-089573
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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: ＞97%
  • 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 1911578-98-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shanghai Inquiry

1911578-98-7 / 2-ethylbutyl (2S)-2-[[(2,3,4,5,6-pentafluorophenoxy)-phenoxyphosphoryl]amino]propanoate

Standard CAS: 1911578-98-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1911578-98-7
Multi CAS
No
Molecular Formula
C21H23F5NO5P
Molecular Weight
495.400000
Exact Mass
495.123401
SMILES
CCC(CC)COC(=O)[C@H](C)NP(=O)(OC1=CC=CC=C1)OC2=C(C(=C(C(=C2F)F)F)F)F
InChI
InChI=1S/C21H23F5NO5P/c1-4-13(5-2)11-30-21(28)12(3)27-33(29,31-14-9-7-6-8-10-14)32-20-18(25)16(23)15(22)17(24)19(20)26/h6-10,12-13H,4-5,11H2,1-3H3,(H,27,29)/t12-,33?/m0/s1
InChIKey
NQSOMRSHXPZDCC-HHSZUNSFSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
12
Fraction Csp3
0.38
Rotatable bonds
11
H-bond acceptors
5
H-bond donors
1
Molar refractivity
109.17
TPSA
73.86

LogP / Solubility

WLOGP
5.91
MLOGP
5.23
XLogP3
5.7
Consensus LogP
5.61
Log S (ESOL)
-6.17
Class (ESOL)
Insoluble
Log S (Ali)
-7.89
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-9.1
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
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-1.55

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3.5

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