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CAS 507475-91-4 1,4,7,10-Tetraazacyclododecane-1,4-diacetic acid, 1,4-bis(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 507475-91-4

1,4,7,10-Tetraazacyclododecane-1,4-diacetic acid, 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.20251217 100mg In stock Shanghai Inquiry
Batchno.20251202 10mg In stock Shanghai Inquiry
Batchno.20260103 250mg In stock Shanghai Inquiry
Batchno.20251014 25mg In stock Shanghai Inquiry
Batchno.20250409 50mg In stock Shanghai Inquiry
  • Product code: SSC-157489
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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 507475-91-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

507475-91-4 / tert-butyl 2-[4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododec-1-yl]acetate

Standard CAS: 507475-91-4 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
507475-91-4
Multi CAS
Yes
Molecular Formula
C20H40N4O4
Molecular Weight
400.600000
Exact Mass
400.304956
InChI
InChI=1S/C20H40N4O4/c1-19(2,3)27-17(25)15-23-11-9-21-7-8-22-10-12-24(14-13-23)16-18(26)28-20(4,5)6/h21-22H,7-16H2,1-6H3
InChIKey
LYKZIJFLYFMEBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.9
Rotatable bonds
4
H-bond acceptors
8
H-bond donors
2
Molar refractivity
110.31
TPSA
83.14

LogP / Solubility

WLOGP
0.47
MLOGP
0.43
XLogP3
1
Consensus LogP
0.63
Log S (ESOL)
-2.35
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.18
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.13
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)
-4.83

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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