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CAS 13729-77-6 2-METHYL-4-PIPERIDINONE HYDROCHLORIDE molecular structure lightbox
CAS RN: 13729-77-6

2-METHYL-4-PIPERIDINONE HYDROCHLORIDE

  • Product code: SSC-046757
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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: 0.25g, 1g, 5g, 10g
  • Available purity: >96%
  • 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 13729-77-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g >96% 0 Out of Stock Shanghai Inquiry
1g >96% 0 Out of Stock Beijing Inquiry
5g >96% 0 Out of Stock Hong Kong Inquiry
10g >96% 0 Out of Stock Shenzhen Inquiry

13729-77-6 / 2-methylpiperidin-4-one;hydrochloride

Standard CAS: 13729-77-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
13729-77-6
Multi CAS
No
Molecular Formula
C6H12ClNO
Molecular Weight
149.620000
Exact Mass
149.060742
SMILES
CC1CC(=O)CCN1.Cl
InChI
InChI=1S/C6H11NO.ClH/c1-5-4-6(8)2-3-7-5;/h5,7H,2-4H2,1H3;1H
InChIKey
ACXLFVKOKDSUOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
38.95
TPSA
29.1

LogP / Solubility

WLOGP
0.75
MLOGP
0.65
XLogP3
0.75
Consensus LogP
0.72
Log S (ESOL)
-1.24
Class (ESOL)
Soluble
Log S (Ali)
-1.33
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.25
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)
-3.1

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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