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CAS 5441-40-7 2,5-Diaza-5-methylcycloheptanone molecular structure lightbox
CAS RN: 5441-40-7

2,5-Diaza-5-methylcycloheptanone

Product Availability

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250302 1g In stock Shanghai, Tianjin Inquiry
Batchno.20250330 250mg In stock Shanghai, Chengdu Inquiry
Batchno.20251124 5g In stock Shanghai Inquiry
  • Product code: SSC-162087
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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: >97%
  • 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 5441-40-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >97% 0 Out of Stock Shenzhen Inquiry

5441-40-7 / 1-methyl-1,4-diazepan-5-one

Standard CAS: 5441-40-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
5441-40-7
Multi CAS
No
Molecular Formula
C6H12N2O
Molecular Weight
128.170000
Exact Mass
128.094963
InChI
InChI=1S/C6H12N2O/c1-8-4-2-6(9)7-3-5-8/h2-5H2,1H3,(H,7,9)
InChIKey
FZYSZYWKHFCLSF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.12
TPSA
32.34

LogP / Solubility

WLOGP
-0.56
MLOGP
-0.5
XLogP3
-0.7
Consensus LogP
-0.59
Log S (ESOL)
-0.28
Class (ESOL)
Very soluble
Log S (Ali)
-0.21
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.03
Class (SILICOS-IT)
Very soluble

ADME

GI absorption
Low
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)
-3.9

Drug-likeness / Medicinal Chemistry

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

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