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CAS 1233952-03-8 1-(2-fluoro-6-nitrophenyl)pyrrolidine molecular structure lightbox
CAS RN: 1233952-03-8

1-(2-fluoro-6-nitrophenyl)pyrrolidine

  • Product code: SSC-027091
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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 1233952-03-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥97% 0 Out of Stock Hong Kong Inquiry

1233952-03-8 / 1-(2-fluoro-6-nitrophenyl)piperidine

Standard CAS: 1233952-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1233952-03-8
Multi CAS
No
Molecular Formula
C11H13FN2O2
Molecular Weight
224.230000
Exact Mass
224.096106
SMILES
C1CCN(CC1)C2=C(C=CC=C2F)[N+](=O)[O-]
InChI
InChI=1S/C11H13FN2O2/c12-9-5-4-6-10(14(15)16)11(9)13-7-2-1-3-8-13/h4-6H,1-3,7-8H2
InChIKey
VDMQJNKMOQZUJQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
59.12
TPSA
46.38

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.8
Consensus LogP
2.64
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.37
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.62
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.15

Drug-likeness / Medicinal Chemistry

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

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