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CAS 825625-07-8 1,4,7,10-Tetraazacyclododecane-1,4,7,10-tetraacetic acid, tris(1,1-diMethylethyl) ethyl ester molecular structure lightbox
CAS RN: 825625-07-8

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

  • Product code: SSC-190661
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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 825625-07-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

825625-07-8 / ethyl 2-[4,7,10-tris[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Standard CAS: 825625-07-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
825625-07-8
Multi CAS
Yes
Molecular Formula
C30H56N4O8
Molecular Weight
600.800000
Exact Mass
600.409815
InChI
InChI=1S/C30H56N4O8/c1-11-39-24(35)20-31-12-14-32(21-25(36)40-28(2,3)4)16-18-34(23-27(38)42-30(8,9)10)19-17-33(15-13-31)22-26(37)41-29(5,6)7/h11-23H2,1-10H3
InChIKey
UKJZYJSSLSOQEL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
42
Fraction Csp3
0.87
Rotatable bonds
9
H-bond acceptors
12
Molar refractivity
159.93
TPSA
118.16

LogP / Solubility

WLOGP
1.8
MLOGP
1.63
XLogP3
3.2
Consensus LogP
2.21
Log S (ESOL)
-4.1
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.78
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-6.14
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
No
Log Kp (skin permeation)
-5.11

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

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