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CAS 1228450-23-4 5-Methylazepan-4-One Hydrochloride molecular structure lightbox
CAS RN: 1228450-23-4

5-Methylazepan-4-One Hydrochloride

  • Product code: SSC-026390
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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
  • 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 1228450-23-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry

1228450-23-4 / 5-methylazepan-4-one;hydrochloride

Standard CAS: 1228450-23-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1228450-23-4
Multi CAS
No
Molecular Formula
C7H14ClNO
Molecular Weight
163.640000
Exact Mass
163.076392
SMILES
CC1CCNCCC1=O.Cl
InChI
InChI=1S/C7H13NO.ClH/c1-6-2-4-8-5-3-7(6)9;/h6,8H,2-5H2,1H3;1H
InChIKey
HWEPWXKHORTTJJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.86
H-bond acceptors
2
H-bond donors
1
Molar refractivity
43.52
TPSA
29.1

LogP / Solubility

WLOGP
1
MLOGP
0.87
XLogP3
1
Consensus LogP
0.96
Log S (ESOL)
-1.48
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.01

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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