[email protected]
CAS 585531-74-4 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, tetrakis(1,1-diMethylethyl) ester molecular structure lightbox
CAS RN: 585531-74-4

1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, tetrakis(1,1-diMethylethyl) ester

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250311 5mg / 25mg / 100mg Out of stock 15 business days Inquiry
  • Product code: SSC-166816
GET A QUOTE
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
Request Bulk Quote

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 585531-74-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

585531-74-4 / tert-butyl 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Standard CAS: 585531-74-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
585531-74-4
Multi CAS
No
Molecular Formula
C32H60N4O8
Molecular Weight
628.800000
Exact Mass
628.441115
InChI
InChI=1S/C32H60N4O8/c1-29(2,3)41-25(37)21-33-13-15-34(22-26(38)42-30(4,5)6)17-19-36(24-28(40)44-32(10,11)12)20-18-35(16-14-33)23-27(39)43-31(7,8)9/h13-24H2,1-12H3
InChIKey
DWYNJWTYDHZUQY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
44
Fraction Csp3
0.88
Rotatable bonds
8
H-bond acceptors
12
Molar refractivity
169.14
TPSA
118.16

LogP / Solubility

WLOGP
2.57
MLOGP
2.32
XLogP3
3.8
Consensus LogP
2.9
Log S (ESOL)
-4.83
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.58
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-6.84
Class (SILICOS-IT)
Insoluble

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
Yes
Log Kp (skin permeation)
-4.73

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.56
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

Customers Also Viewed

Get In Touch

Contact Us