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CAS 110319-94-3 1H-Pyrrole,2-(4-fluorophenyl)-(9CI) molecular structure lightbox
CAS RN: 110319-94-3

1H-Pyrrole,2-(4-fluorophenyl)-(9CI)

  • Product code: SSC-011422
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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 110319-94-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

110319-94-3 / 2-(4-fluorophenyl)-1H-pyrrole

2-(4-Fluorophenyl)-1H-pyrrole | 2-(4-fluorophenyl)pyrrole | 1H-Pyrrole,2-(4-fluorophenyl)-(9CI)

Standard CAS: 110319-94-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
110319-94-3
Multi CAS
No
Molecular Formula
C10H8FN
Molecular Weight
161.180000
Exact Mass
161.064077
SMILES
C1=CNC(=C1)C2=CC=C(C=C2)F
InChI
InChI=1S/C10H8FN/c11-9-5-3-8(4-6-9)10-2-1-7-12-10/h1-7,12H
InChIKey
LCOFHYTVTLZQJC-UHFFFAOYSA-N
Synonyms
2-(4-Fluorophenyl)-1H-pyrrole 2-(4-fluorophenyl)pyrrole 1H-Pyrrole,2-(4-fluorophenyl)-(9CI) MFCD02823690 1H-Pyrrole, 2-(4-fluorophenyl)-

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
46.19
TPSA
15.79

LogP / Solubility

WLOGP
2.82
MLOGP
2.48
XLogP3
1.7
Consensus LogP
2.33
Log S (ESOL)
-3.23
Class (ESOL)
Poorly soluble
Log S (Ali)
-2.92
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.17
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.7

Drug-likeness / Medicinal Chemistry

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

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