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CAS 1161415-28-6 1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1,4-bis(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 1161415-28-6

1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1,4-bis(1,1-dimethylethyl) ester

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260416 100mg In stock Shanghai, Shenzhen, Tianjin Inquiry
Batchno.20260204 1g In stock Shanghai, Tianjin, Wuhan, Chengdu Inquiry
Batchno.20250609 250mg In stock Shanghai, Shenzhen Inquiry
Batchno.20251126 50mg In stock Shanghai Inquiry
Batchno.20250122 5g In stock Shanghai, Tianjin Inquiry
  • Product code: SSC-016273
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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, 5g
  • 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 1161415-28-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g >95% 0 Out of Stock Shenzhen Inquiry
0.25g >95% 0 Out of Stock Hong Kong Inquiry
1g >95% 0 Out of Stock Beijing Inquiry
5g >95% 0 Out of Stock Hong Kong Inquiry

1161415-28-6 / 2-[4,7-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

NOTA-bis(tBu)ester | 2-(4,7-Bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)acetic acid | NOTA-BIS(T-BU ESTER)

Standard CAS: 1161415-28-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1161415-28-6
Multi CAS
No
Molecular Formula
C20H37N3O6
Molecular Weight
415.500000
Exact Mass
415.268236
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CC1)CC(=O)OC(C)(C)C)CC(=O)O
InChI
InChI=1S/C20H37N3O6/c1-19(2,3)28-17(26)14-22-9-7-21(13-16(24)25)8-10-23(12-11-22)15-18(27)29-20(4,5)6/h7-15H2,1-6H3,(H,24,25)
InChIKey
UACSRZWSADEYPK-UHFFFAOYSA-N
Synonyms
NOTA-bis(tBu)ester 2-(4,7-Bis(2-(tert-butoxy)-2-oxoethyl)-1,4,7-triazonan-1-yl)acetic acid NOTA-BIS(T-BU ESTER) MFCD32706549 2-[4,7-bis(2-tert-butoxy-2-oxo-ethyl)-1,4,7-triazonan-1-yl]acetic acid

Computed Properties

Structural Parameters

Heavy atom count
29
Fraction Csp3
0.85
Rotatable bonds
6
H-bond acceptors
8
H-bond donors
1
Molar refractivity
108.65
TPSA
99.62

LogP / Solubility

WLOGP
0.67
MLOGP
0.62
XLogP3
-0.8
Consensus LogP
0.16
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.45
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.64
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.78

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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