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CAS 327084-91-3 3-[1-(2-FLUORO-PHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-3-OXO-PROPIONITRILE molecular structure lightbox
CAS RN: 327084-91-3

3-[1-(2-FLUORO-PHENYL)-2,5-DIMETHYL-1H-PYRROL-3-YL]-3-OXO-PROPIONITRILE

  • Product code: SSC-138390
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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 327084-91-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

327084-91-3 / 3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-3-oxopropanenitrile

Standard CAS: 327084-91-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
327084-91-3
Multi CAS
No
Molecular Formula
C15FH13N2O
Molecular Weight
256.270000
Exact Mass
256.101191
InChI
InChI=1S/C15H13FN2O/c1-10-9-12(15(19)7-8-17)11(2)18(10)14-6-4-3-5-13(14)16/h3-6,9H,7H2,1-2H3
InChIKey
GNNICPYNVXYZPH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
69.76
TPSA
45.79

LogP / Solubility

WLOGP
3.33
MLOGP
2.94
XLogP3
2.8
Consensus LogP
3.02
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.07
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.45
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

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

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