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CAS 1330763-23-9 6-Oxo-[1,4]Oxazepane-4,5-Dicarboxylic Acid 4-Tert-Butyl Ester 5-Ethyl Ester molecular structure lightbox
CAS RN: 1330763-23-9

6-Oxo-[1,4]Oxazepane-4,5-Dicarboxylic Acid 4-Tert-Butyl Ester 5-Ethyl Ester

  • Product code: SSC-039746
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.1g, 0.25g, 1g
  • Available purity: >95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1330763-23-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 5 In Stock Shanghai Inquiry
0.25g >95% 5 In Stock Shanghai Inquiry
1g >95% 5 In Stock Shenzhen Inquiry

1330763-23-9 / 4-O-tert-butyl 5-O-ethyl 6-oxo-1,4-oxazepane-4,5-dicarboxylate

Standard CAS: 1330763-23-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1330763-23-9
Multi CAS
No
Molecular Formula
C13H21NO6
Molecular Weight
287.310000
Exact Mass
287.136887
SMILES
CCOC(=O)C1C(=O)COCCN1C(=O)OC(C)(C)C
InChI
InChI=1S/C13H21NO6/c1-5-19-11(16)10-9(15)8-18-7-6-14(10)12(17)20-13(2,3)4/h10H,5-8H2,1-4H3
InChIKey
CRMCVFCPWKMQAH-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.77
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
69.19
TPSA
82.14

LogP / Solubility

WLOGP
0.75
MLOGP
0.67
XLogP3
1.1
Consensus LogP
0.84
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.46
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.39
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.94

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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