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CAS 137145-75-6 1,4,7,10-Tetraazacyclododecane-1-acetic acid,1,1-dimethylethyl ester molecular structure lightbox
CAS RN: 137145-75-6

1,4,7,10-Tetraazacyclododecane-1-acetic acid,1,1-dimethylethyl ester

  • Product code: SSC-046641
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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: 0.1g, 0.25g, 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 137145-75-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shanghai Inquiry
0.25g ≥95% 0 Out of Stock Hong Kong Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

137145-75-6 / tert-butyl 2-(1,4,7,10-tetrazacyclododec-1-yl)acetate

Standard CAS: 137145-75-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
137145-75-6
Multi CAS
No
Molecular Formula
C14H30N4O2
Molecular Weight
286.410000
Exact Mass
286.236876
SMILES
CC(C)(C)OC(=O)CN1CCNCCNCCNCC1
InChI
InChI=1S/C14H30N4O2/c1-14(2,3)20-13(19)12-18-10-8-16-6-4-15-5-7-17-9-11-18/h15-17H,4-12H2,1-3H3
InChIKey
CSKOCUPUEKOSOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Fraction Csp3
0.93
Rotatable bonds
2
H-bond acceptors
6
H-bond donors
3
Molar refractivity
80.89
TPSA
65.63

LogP / Solubility

WLOGP
-0.59
MLOGP
-0.51
XLogP3
-0.3
Consensus LogP
-0.47
Log S (ESOL)
-1.11
Class (ESOL)
Soluble
Log S (Ali)
-1.48
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.27
Class (SILICOS-IT)
Soluble

ADME

GI absorption
Low
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.88

Drug-likeness / Medicinal Chemistry

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

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