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CAS 32741-89-2 5-(tert-butyl)hexahydro-2H-azepin-2-one molecular structure lightbox
CAS RN: 32741-89-2

5-(tert-butyl)hexahydro-2H-azepin-2-one

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260129 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS32741-89-2
  • Purity/Analytical Methods: >99.0%
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32741-89-2 / 5-tert-butylazepan-2-one

Standard CAS: 32741-89-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
32741-89-2
Multi CAS
Yes
Molecular Formula
C10H19NO
Molecular Weight
169.260000
Exact Mass
169.146664
InChI
InChI=1S/C10H19NO/c1-10(2,3)8-4-5-9(12)11-7-6-8/h8H,4-7H2,1-3H3,(H,11,12)
InChIKey
UUFLMKKCFXJHER-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
49.81
TPSA
29.1

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
1.9
Consensus LogP
1.85
Log S (ESOL)
-2.12
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.38
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)
-2.37

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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