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CAS 214262-90-5 1-(3-FLUOROPHENYL)CYCLOPENTANECARBONITRILE, 99 molecular structure lightbox
CAS RN: 214262-90-5

1-(3-FLUOROPHENYL)CYCLOPENTANECARBONITRILE, 99

  • Product code: SSC-102712
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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 214262-90-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

214262-90-5 / 1-(3-fluorophenyl)cyclopentane-1-carbonitrile

Standard CAS: 214262-90-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
214262-90-5
Multi CAS
No
Molecular Formula
C12H12FN
Molecular Weight
189.230000
Exact Mass
189.095378
SMILES
C1CCC(C1)(C#N)C2=CC(=CC=C2)F
InChI
InChI=1S/C12H12FN/c13-11-5-3-4-10(8-11)12(9-14)6-1-2-7-12/h3-5,8H,1-2,6-7H2
InChIKey
GJLHAOFLBRWFJM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
1
H-bond acceptors
1
Molar refractivity
52.16
TPSA
23.79

LogP / Solubility

WLOGP
3.16
MLOGP
2.78
XLogP3
3.1
Consensus LogP
3.01
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.39
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
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)
-1.63

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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