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CAS 217973-05-2 Hexahydro-3-methyl-2H-1,4-diazepin-2-one molecular structure lightbox
CAS RN: 217973-05-2

Hexahydro-3-methyl-2H-1,4-diazepin-2-one

  • Product code: SSC-105171
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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 217973-05-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry
0.25g ≥95% 0 Out of Stock Shanghai Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

217973-05-2 / 3-methyl-1,4-diazepan-2-one

Standard CAS: 217973-05-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
217973-05-2
Multi CAS
No
Molecular Formula
C6H12N2O
Molecular Weight
128.170000
Exact Mass
128.094963
SMILES
CC1C(=O)NCCCN1
InChI
InChI=1S/C6H12N2O/c1-5-6(9)8-4-2-3-7-5/h5,7H,2-4H2,1H3,(H,8,9)
InChIKey
PPFMWEFKLWLFKX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.83
H-bond acceptors
2
H-bond donors
2
Molar refractivity
35.09
TPSA
41.13

LogP / Solubility

WLOGP
-0.52
MLOGP
-0.46
XLogP3
-0.3
Consensus LogP
-0.43
Log S (ESOL)
-0.31
Class (ESOL)
Very soluble
Log S (Ali)
-0.24
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.07
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)
-3.87

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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