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CAS 114998-54-8 Piperidine, 4-(2-chloroethyl)-, hydrochloride (1:1) molecular structure lightbox
CAS RN: 114998-54-8

Piperidine, 4-(2-chloroethyl)-, hydrochloride (1:1)

  • Product code: SSC-014677
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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: 0.1g, 0.25g, 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 114998-54-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Beijing Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

114998-54-8 / 4-(2-chloroethyl)piperidine;hydrochloride

4-(2-chloroethyl)piperidine hydrochloride | Piperidine, 4-(2-chloroethyl)-, hydrochloride (1:1) | MFCD12031711

Standard CAS: 114998-54-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
114998-54-8
Multi CAS
No
Molecular Formula
C7H15Cl2N
Molecular Weight
184.100000
Exact Mass
183.058155
SMILES
C1CNCCC1CCCl.Cl
InChI
InChI=1S/C7H14ClN.ClH/c8-4-1-7-2-5-9-6-3-7;/h7,9H,1-6H2;1H
InChIKey
YUMYCPNZTXPUTQ-UHFFFAOYSA-N
Synonyms
4-(2-chloroethyl)piperidine hydrochloride Piperidine, 4-(2-chloroethyl)-, hydrochloride (1:1) MFCD12031711 4-(2-chloroethyl)piperidine;hydrochloride Piperidine, 4-(2-chloroethyl)-, hydrochloride

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
48.18
TPSA
12.03

LogP / Solubility

WLOGP
2.04
MLOGP
1.79
XLogP3
2.04
Consensus LogP
1.96
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.54
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.79
Class (SILICOS-IT)
Moderately 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)
-2.4

Drug-likeness / Medicinal Chemistry

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

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