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CAS 913542-71-9 DOTA di(tBu)ester molecular structure lightbox
CAS RN: 913542-71-9

DOTA di(tBu)ester

  • Product code: SSC-204323
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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 913542-71-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

913542-71-9 / 2-[7-(carboxymethyl)-4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetic acid

Standard CAS: 913542-71-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
913542-71-9
Multi CAS
No
Molecular Formula
C24H44N4O8
Molecular Weight
516.600000
Exact Mass
516.315914
InChI
InChI=1S/C24H44N4O8/c1-23(2,3)35-21(33)17-27-11-7-25(15-19(29)30)9-13-28(18-22(34)36-24(4,5)6)14-10-26(8-12-27)16-20(31)32/h7-18H2,1-6H3,(H,29,30)(H,31,32)
InChIKey
WRUJMBQKNNMUAY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
36
Fraction Csp3
0.83
Rotatable bonds
8
H-bond acceptors
10
H-bond donors
2
Molar refractivity
132.72
TPSA
140.16

LogP / Solubility

WLOGP
0.06
MLOGP
0.09
XLogP3
-3.4
Consensus LogP
-1.08
Log S (ESOL)
-2.55
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.84
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
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)
-5.83

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
5.5

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