![CAS 1407166-70-4 1H-1,4,7-Triazonine-1,4,7-triacetic acid, α1-[3-[(2,5-dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]hexahydro- molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/1407166-70-4.gif)
CAS RN: 1407166-70-4
1H-1,4,7-Triazonine-1,4,7-triacetic acid, α1-[3-[(2,5-dioxo-1-pyrrolidinyl)oxy]-3-oxopropyl]hexahydro-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260321 | 25mg | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS1407166-70-4
- Purity/Analytical Methods: >99.0%
1407166-70-4 / 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]-5-(2,5-dioxopyrrolidin-1-yl)oxy-5-oxopentanoic acid
Basic Information
CAS
1407166-70-4
Multi CAS
No
Molecular Formula
C19H28N4O10
Molecular Weight
472.400000
Exact Mass
472.180543
SMILES
C1CC(=O)N(C1=O)OC(=O)CCC(C(=O)O)N2CCN(CCN(CC2)CC(=O)O)CC(=O)O
InChI
InChI=1S/C19H28N4O10/c24-14-2-3-15(25)23(14)33-18(30)4-1-13(19(31)32)22-9-7-20(11-16(26)27)5-6-21(8-10-22)12-17(28)29/h13H,1-12H2,(H,26,27)(H,28,29)(H,31,32)
InChIKey
KHYQZCZUWQXKHB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
33
Fraction Csp3
0.68
Rotatable bonds
10
H-bond acceptors
10
H-bond donors
3
Molar refractivity
107.56
TPSA
185.3
LogP / Solubility
WLOGP
-2.08
MLOGP
-1.8
XLogP3
-8.6
Consensus LogP
-4.16
Log S (ESOL)
-0.8
Class (ESOL)
Very soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.2
Class (SILICOS-IT)
Moderately soluble
ADME
GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-7.08
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5
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