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CAS 187240-78-4 1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid, 4,10-bis[(phenylmethoxy)carbonyl]-, 1,7-bis(1,1-dimethylethyl) ester molecular structure lightbox
CAS RN: 187240-78-4

1,4,7,10-Tetraazacyclododecane-1,7-diacetic acid, 4,10-bis[(phenylmethoxy)carbonyl]-, 1,7-bis(1,1-dimethylethyl) ester

  • Product code: SSC-087022
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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 187240-78-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

187240-78-4 / dibenzyl 4,10-bis[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,4,7,10-tetrazacyclododecane-1,7-dicarboxylate

Standard CAS: 187240-78-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
187240-78-4
Multi CAS
No
Molecular Formula
C36H52N4O8
Molecular Weight
668.800000
Exact Mass
668.378515
SMILES
CC(C)(C)OC(=O)CN1CCN(CCN(CCN(CC1)C(=O)OCC2=CC=CC=C2)CC(=O)OC(C)(C)C)C(=O)OCC3=CC=CC=C3
InChI
InChI=1S/C36H52N4O8/c1-35(2,3)47-31(41)25-37-17-21-39(33(43)45-27-29-13-9-7-10-14-29)23-19-38(26-32(42)48-36(4,5)6)20-24-40(22-18-37)34(44)46-28-30-15-11-8-12-16-30/h7-16H,17-28H2,1-6H3
InChIKey
PTOCDYCQAODDEI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
48
Aromatic heavy atom count
12
Fraction Csp3
0.56
Rotatable bonds
8
H-bond acceptors
10
Molar refractivity
180.97
TPSA
118.16

LogP / Solubility

WLOGP
4.57
MLOGP
4.07
XLogP3
4.7
Consensus LogP
4.45
Log S (ESOL)
-6.52
Class (ESOL)
Insoluble
Log S (Ali)
-8.34
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.76
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-3.56

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
5.5

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