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CAS 1639876-58-6 4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butan-1-aminium trifluoroacetate molecular structure lightbox
CAS RN: 1639876-58-6

4-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)butan-1-aminium trifluoroacetate

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250923 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: SSC-071553
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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 1639876-58-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1639876-58-6 / 1-(4-aminobutyl)pyrrole-2,5-dione;2,2,2-trifluoroacetic acid

Standard CAS: 1639876-58-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1639876-58-6
Multi CAS
No
Molecular Formula
C10H13F3N2O4
Molecular Weight
282.220000
Exact Mass
282.082741
SMILES
C1=CC(=O)N(C1=O)CCCCN.C(=O)(C(F)(F)F)O
InChI
InChI=1S/C8H12N2O2.C2HF3O2/c9-5-1-2-6-10-7(11)3-4-8(10)12;3-2(4,5)1(6)7/h3-4H,1-2,5-6,9H2;(H,6,7)
InChIKey
LBIQDZGEBVUYIN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Fraction Csp3
0.5
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
2
Molar refractivity
57.84
TPSA
100.7

LogP / Solubility

WLOGP
0.28
MLOGP
0.26
XLogP3
0.28
Consensus LogP
0.27
Log S (ESOL)
-1.5
Class (ESOL)
Soluble
Log S (Ali)
-2.08
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.24

Drug-likeness / Medicinal Chemistry

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

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