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CAS 1513180-89-6 1-(5-(2,4-DIFLUOROPHENYL)-2-METHYL-1H-PYRROL-3-YL)ETHANONE molecular structure lightbox
CAS RN: 1513180-89-6

1-(5-(2,4-DIFLUOROPHENYL)-2-METHYL-1H-PYRROL-3-YL)ETHANONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250824 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: SSC-061182
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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: 0.25g
  • 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 1513180-89-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry

1513180-89-6 / 1-[5-(2,4-difluorophenyl)-2-methyl-1H-pyrrol-3-yl]ethanone

Standard CAS: 1513180-89-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1513180-89-6
Multi CAS
No
Molecular Formula
C13H11F2NO
Molecular Weight
235.230000
Exact Mass
235.080870
SMILES
CC1=C(C=C(N1)C2=C(C=C(C=C2)F)F)C(=O)C
InChI
InChI=1S/C13H11F2NO/c1-7-11(8(2)17)6-13(16-7)10-4-3-9(14)5-12(10)15/h3-6,16H,1-2H3
InChIKey
MINJYRVIPJGVKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.15
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
60.89
TPSA
32.86

LogP / Solubility

WLOGP
3.47
MLOGP
3.06
XLogP3
2.7
Consensus LogP
3.08
Log S (ESOL)
-3.83
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.99
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.31
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.69

Drug-likeness / Medicinal Chemistry

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

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