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CAS 173308-19-5 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[(2-aminoethyl)amino]-2-oxoethyl]-,1,4,7-tris(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 173308-19-5

1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid, 10-[2-[(2-aminoethyl)amino]-2-oxoethyl]-,1,4,7-tris(1,1-dimethylethyl) ester

Product Availability

Choose a grade to view its available package options.

6 package records6 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251207 100mg In stock Shanghai, Tianjin Inquiry
Batchno.20250103 1g In stock Shanghai Inquiry
Batchno.20260220 250mg In stock Shanghai Inquiry
Batchno.20260131 25mg In stock Shanghai Inquiry
Batchno.20260312 50mg In stock Shanghai, Tianjin Inquiry
Batchno.20250917 5g In stock Shanghai Inquiry
  • Product code: SSC-076102
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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: 0.25g
  • 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 173308-19-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ＞95% 0 Out of Stock Shenzhen Inquiry

173308-19-5 / tert-butyl 2-[4-[2-(2-aminoethylamino)-2-oxoethyl]-7,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Standard CAS: 173308-19-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
173308-19-5
Multi CAS
No
Molecular Formula
C30H58N6O7
Molecular Weight
614.800000
Exact Mass
614.436698
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)OC(C)(C)C)CC(=O)NCCN
InChI
InChI=1S/C30H58N6O7/c1-28(2,3)41-25(38)21-34-14-12-33(20-24(37)32-11-10-31)13-15-35(22-26(39)42-29(4,5)6)17-19-36(18-16-34)23-27(40)43-30(7,8)9/h10-23,31H2,1-9H3,(H,32,37)
InChIKey
TVUPYCMMXREXSS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
43
Fraction Csp3
0.87
Rotatable bonds
10
H-bond acceptors
12
H-bond donors
2
Molar refractivity
165.36
TPSA
146.98

LogP / Solubility

WLOGP
0.31
MLOGP
0.32
XLogP3
1.3
Consensus LogP
0.64
Log S (ESOL)
-3.19
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.82
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.11
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
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)
-6.25

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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