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CAS 1171549-62-4 2-(4-FLUORO-BENZYL)-PIPERIDINE HYDROCHLORIDE molecular structure lightbox
CAS RN: 1171549-62-4

2-(4-FLUORO-BENZYL)-PIPERIDINE HYDROCHLORIDE

  • Product code: SSC-017005
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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 1171549-62-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1171549-62-4 / 2-[(4-fluorophenyl)methyl]piperidine;hydrochloride

2-(4-Fluorobenzyl)piperidine hydrochloride | 2-[(4-fluorophenyl)methyl]piperidine;hydrochloride | DTXSID90590425

Standard CAS: 1171549-62-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1171549-62-4
Multi CAS
No
Molecular Formula
C12H17ClFN
Molecular Weight
229.720000
Exact Mass
229.103355
SMILES
C1CCNC(C1)CC2=CC=C(C=C2)F.Cl
InChI
InChI=1S/C12H16FN.ClH/c13-11-6-4-10(5-7-11)9-12-3-1-2-8-14-12;/h4-7,12,14H,1-3,8-9H2;1H
InChIKey
PTNIXTOFARAYHM-UHFFFAOYSA-N
Synonyms
2-(4-Fluorobenzyl)piperidine hydrochloride 2-[(4-fluorophenyl)methyl]piperidine;hydrochloride DTXSID90590425 MFCD08669733 SY458028

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
62.99
TPSA
12.03

LogP / Solubility

WLOGP
2.93
MLOGP
2.58
XLogP3
2.93
Consensus LogP
2.81
Log S (ESOL)
-3.28
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.56
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.83
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)
-2.04

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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