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CAS 1978-61-6 4-(4-FLUOROPHENYL)-1,2,3,6-TETRAHYDROPYRIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1978-61-6

4-(4-FLUOROPHENYL)-1,2,3,6-TETRAHYDROPYRIDINE HYDROCHLORIDE

  • Product code: SSC-093238
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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 1978-61-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1978-61-6 / 4-(4-fluorophenyl)-1,2,3,6-tetrahydropyridine;hydrochloride

Standard CAS: 1978-61-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1978-61-6
Multi CAS
No
Molecular Formula
C11H13ClFN
Molecular Weight
213.680000
Exact Mass
213.072055
SMILES
C1CNCC=C1C2=CC=C(C=C2)F.Cl
InChI
InChI=1S/C11H12FN.ClH/c12-11-3-1-9(2-4-11)10-5-7-13-8-6-10;/h1-5,13H,6-8H2;1H
InChIKey
CTTBTYWBXXWBMU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
59.11
TPSA
12.03

LogP / Solubility

WLOGP
2.62
MLOGP
2.31
XLogP3
2.62
Consensus LogP
2.52
Log S (ESOL)
-3.07
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.21
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
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)
-2.16

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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