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CAS 767230-01-3 4H-Azepin-4-one,1-(1,1-dimethylethyl)hexahydro-(9CI) molecular structure lightbox
CAS RN: 767230-01-3

4H-Azepin-4-one,1-(1,1-dimethylethyl)hexahydro-(9CI)

  • Product code: SSC-186153
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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 767230-01-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

767230-01-3 / 1-tert-butylazepan-4-one

Standard CAS: 767230-01-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
767230-01-3
Multi CAS
No
Molecular Formula
C10H19NO
Molecular Weight
169.260000
Exact Mass
169.146664
InChI
InChI=1S/C10H19NO/c1-10(2,3)11-7-4-5-9(12)6-8-11/h4-8H2,1-3H3
InChIKey
IQBMTXMNRZEPIU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
50.18
TPSA
20.31

LogP / Solubility

WLOGP
1.84
MLOGP
1.62
XLogP3
1.1
Consensus LogP
1.52
Log S (ESOL)
-2.05
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.28
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.29
Class (SILICOS-IT)
Moderately 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)
-2.45

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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