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CAS 170161-28-1 “di-tert-butyl 1,4,8,11-tetraazacyclotetradecane-1,11-dicarboxylate” molecular structure lightbox
CAS RN: 170161-28-1

“di-tert-butyl 1,4,8,11-tetraazacyclotetradecane-1,11-dicarboxylate”

  • Product code: SSC-074775
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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 170161-28-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

170161-28-1 / ditert-butyl 1,4,8,11-tetrazacyclotetradecane-1,11-dicarboxylate

Standard CAS: 170161-28-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
170161-28-1
Multi CAS
No
Molecular Formula
C20H40N4O4
Molecular Weight
400.600000
Exact Mass
400.304956
SMILES
CC(C)(C)OC(=O)N1CCCN(CCNCCCNCC1)C(=O)OC(C)(C)C
InChI
InChI=1S/C20H40N4O4/c1-19(2,3)27-17(25)23-13-8-14-24(18(26)28-20(4,5)6)16-12-22-10-7-9-21-11-15-23/h21-22H,7-16H2,1-6H3
InChIKey
AGLFKGXNUQNTBB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
110.59
TPSA
83.14

LogP / Solubility

WLOGP
2.43
MLOGP
2.17
XLogP3
1.6
Consensus LogP
2.07
Log S (ESOL)
-3.86
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.6
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.28
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)
-3.44

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

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