[email protected]
CAS 114873-52-8 1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane molecular structure lightbox
CAS RN: 114873-52-8

1,4,7-Tris(ethoxycarbonylmethyl)-1,4,7,10-tetraazacyclododecane

Product Availability

Choose a grade to view its available package options.

3 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250630 1g Out of stock Inquiry
Batchno.20250711 250mg Out of stock Inquiry
Batchno.20260609 5g Out of stock Inquiry
  • Product code: starshine_CAS114873-52-8
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

114873-52-8 / ethyl 2-[4,7-bis(2-ethoxy-2-oxoethyl)-1,4,7,10-tetrazacyclododec-1-yl]acetate

Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate | DTXSID50447880 | RefChem:386111

Standard CAS: 114873-52-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
114873-52-8
Multi CAS
No
Molecular Formula
C20H38N4O6
Molecular Weight
430.500000
Exact Mass
430.279135
SMILES
CCOC(=O)CN1CCNCCN(CCN(CC1)CC(=O)OCC)CC(=O)OCC
InChI
InChI=1S/C20H38N4O6/c1-4-28-18(25)15-22-9-7-21-8-10-23(16-19(26)29-5-2)12-14-24(13-11-22)17-20(27)30-6-3/h21H,4-17H2,1-3H3
InChIKey
BPEUICGMDOXPJJ-UHFFFAOYSA-N
Synonyms
Triethyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate DTXSID50447880 RefChem:386111 DTXCID90398701 1,4,7-TRIS(ETHOXYCARBONYLMETHYL)-1,4,7,10-TETRAAZACYCLODODECANE

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.85
Rotatable bonds
9
H-bond acceptors
10
H-bond donors
1
Molar refractivity
112.09
TPSA
100.65

LogP / Solubility

WLOGP
-0.82
MLOGP
-0.69
XLogP3
0.5
Consensus LogP
-0.34
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-2.5
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.86
Class (SILICOS-IT)
Moderately 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)
-5.93

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

Customers Also Viewed

Get In Touch

Contact Us