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CAS 1820736-58-0 METHYL N-BOC-1,4-OXAZEPANE-6-CARBOXYLATE molecular structure lightbox
CAS RN: 1820736-58-0

METHYL N-BOC-1,4-OXAZEPANE-6-CARBOXYLATE

  • Product code: SSC-082926
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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 1820736-58-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1820736-58-0 / 4-O-tert-butyl 6-O-methyl 1,4-oxazepane-4,6-dicarboxylate

Standard CAS: 1820736-58-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1820736-58-0
Multi CAS
No
Molecular Formula
C12H21NO5
Molecular Weight
259.300000
Exact Mass
259.141973
SMILES
CC(C)(C)OC(=O)N1CCOCC(C1)C(=O)OC
InChI
InChI=1S/C12H21NO5/c1-12(2,3)18-11(15)13-5-6-17-8-9(7-13)10(14)16-4/h9H,5-8H2,1-4H3
InChIKey
NOQTWYNNHUDNNQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Fraction Csp3
0.83
Rotatable bonds
1
H-bond acceptors
5
Molar refractivity
64.13
TPSA
65.07

LogP / Solubility

WLOGP
1.04
MLOGP
0.92
XLogP3
0.6
Consensus LogP
0.85
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.44
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.33
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
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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