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CAS 1408076-42-5 4-Methyl-piperidin-3-one hydrochloride molecular structure lightbox
CAS RN: 1408076-42-5

4-Methyl-piperidin-3-one hydrochloride

  • Product code: SSC-051372
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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 1408076-42-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1408076-42-5 / 4-methylpiperidin-3-one;hydrochloride

Standard CAS: 1408076-42-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1408076-42-5
Multi CAS
No
Molecular Formula
C6H12ClNO
Molecular Weight
149.620000
Exact Mass
149.060742
SMILES
CC1CCNCC1=O.Cl
InChI
InChI=1S/C6H11NO.ClH/c1-5-2-3-7-4-6(5)8;/h5,7H,2-4H2,1H3;1H
InChIKey
CAFOQIOHCCWJCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.91
TPSA
29.1

LogP / Solubility

WLOGP
0.61
MLOGP
0.53
XLogP3
0.61
Consensus LogP
0.58
Log S (ESOL)
-1.15
Class (ESOL)
Soluble
Log S (Ali)
-1.22
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.14
Class (SILICOS-IT)
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)
-3.2

Drug-likeness / Medicinal Chemistry

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

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