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CAS 913542-69-5 1,4,7,10-Tetraazacyclododecane-1,7-dicarboxylic acid, 1,7-bis(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 913542-69-5

1,4,7,10-Tetraazacyclododecane-1,7-dicarboxylic acid, 1,7-bis(1,1-dimethylethyl) ester

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251104 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: SSC-204322
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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 913542-69-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

913542-69-5 / ditert-butyl 1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

Standard CAS: 913542-69-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
913542-69-5
Multi CAS
No
Molecular Formula
C18H36N4O4
Molecular Weight
372.500000
Exact Mass
372.273656
InChI
InChI=1S/C18H36N4O4/c1-17(2,3)25-15(23)21-11-7-19-9-13-22(14-10-20-8-12-21)16(24)26-18(4,5)6/h19-20H,7-14H2,1-6H3
InChIKey
PXQCINUNCOJXGB-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
26
Fraction Csp3
0.89
Rotatable bonds
4
H-bond acceptors
6
H-bond donors
2
Molar refractivity
101.35
TPSA
83.14

LogP / Solubility

WLOGP
1.65
MLOGP
1.48
XLogP3
0.9
Consensus LogP
1.34
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
Class (SILICOS-IT)
Poorly 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)
-3.82

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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