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CAS 1381946-82-2 1,4-di-tert-butyl 2-Methyl 1,4-diazepane-1,2,4-tricarboxylate molecular structure lightbox
CAS RN: 1381946-82-2

1,4-di-tert-butyl 2-Methyl 1,4-diazepane-1,2,4-tricarboxylate

  • Product code: SSC-048143
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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, 5g
  • Available purity: ≥95%
  • Inventory rows with stock: 4
  • 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 1381946-82-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 5 In Stock Shenzhen Inquiry
0.25g ≥95% 5 In Stock Hong Kong Inquiry
1g ≥95% 5 In Stock Beijing Inquiry
5g ≥95% 2 In Stock Shanghai Inquiry

1381946-82-2 / 1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate

Standard CAS: 1381946-82-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1381946-82-2
Multi CAS
No
Molecular Formula
C17H30N2O6
Molecular Weight
358.400000
Exact Mass
358.210387
SMILES
CC(C)(C)OC(=O)N1CCCN(C(C1)C(=O)OC)C(=O)OC(C)(C)C
InChI
InChI=1S/C17H30N2O6/c1-16(2,3)24-14(21)18-9-8-10-19(12(11-18)13(20)23-7)15(22)25-17(4,5)6/h12H,8-11H2,1-7H3
InChIKey
MSEZMIUXSKNYKZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Fraction Csp3
0.82
Rotatable bonds
1
H-bond acceptors
6
Molar refractivity
91.17
TPSA
85.38

LogP / Solubility

WLOGP
2.41
MLOGP
2.14
XLogP3
2.1
Consensus LogP
2.22
Log S (ESOL)
-3.51
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.24
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.2

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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