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CAS 98977-37-8 ETHYL 1-BOC-4-OXO-3-AZEPANECARBOXYLATE molecular structure lightbox
CAS RN: 98977-37-8

ETHYL 1-BOC-4-OXO-3-AZEPANECARBOXYLATE

Product Availability

Choose a grade to view its available package options.

4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260120 100mg In stock Shanghai, Shenzhen, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20260123 1g In stock Shanghai Inquiry
Batchno.20260616 250mg In stock Shanghai, Shenzhen, Tianjin, Chengdu Inquiry
Batchno.20260426 5g In stock Shanghai Inquiry
  • Product code: starshine_CAS98977-37-8
  • Purity/Analytical Methods: >99.0%
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98977-37-8 / 1-O-tert-butyl 3-O-ethyl 4-oxoazepane-1,3-dicarboxylate

Standard CAS: 98977-37-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
98977-37-8
Multi CAS
No
Molecular Formula
C14H23NO5
Molecular Weight
285.340000
Exact Mass
285.157623
InChI
InChI=1S/C14H23NO5/c1-5-19-12(17)10-9-15(8-6-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKey
JHXZHJRQFDJAPP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.79
Rotatable bonds
2
H-bond acceptors
5
Molar refractivity
72.17
TPSA
72.91

LogP / Solubility

WLOGP
1.77
MLOGP
1.56
XLogP3
1.4
Consensus LogP
1.58
Log S (ESOL)
-2.59
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.17
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.22
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.21

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2

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