[email protected]
CAS 1338231-09-6 1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1-(2,5-dioxo-1-pyrrolidinyl) ester molecular structure lightbox
CAS RN: 1338231-09-6

1H-1,4,7-Triazonine-1,4,7-triacetic acid, hexahydro-, 1-(2,5-dioxo-1-pyrrolidinyl) ester

  • Product code: SSC-040835
GET A QUOTE
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: 0.1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
Request Bulk Quote

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 1338231-09-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.1g ≥95% 0 Out of Stock Shenzhen Inquiry

1338231-09-6 / 2-[4-(carboxymethyl)-7-[2-(2,5-dioxopyrrolidin-1-yl)oxy-2-oxoethyl]-1,4,7-triazonan-1-yl]acetic acid

Standard CAS: 1338231-09-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1338231-09-6
Multi CAS
No
Molecular Formula
C16H24N4O8
Molecular Weight
400.380000
Exact Mass
400.159414
SMILES
C1CC(=O)N(C1=O)OC(=O)CN2CCN(CCN(CC2)CC(=O)O)CC(=O)O
InChI
InChI=1S/C16H24N4O8/c21-12-1-2-13(22)20(12)28-16(27)11-19-7-5-17(9-14(23)24)3-4-18(6-8-19)10-15(25)26/h1-11H2,(H,23,24)(H,25,26)
InChIKey
UYDHNYKGXODDAV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
28
Fraction Csp3
0.69
Rotatable bonds
7
H-bond acceptors
9
H-bond donors
2
Molar refractivity
91.77
TPSA
148

LogP / Solubility

WLOGP
-2.32
MLOGP
-2.02
XLogP3
-6.2
Consensus LogP
-3.51
Log S (ESOL)
-0.4
Class (ESOL)
Very soluble
Log S (Ali)
-1.17
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
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)
-6.81

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

Customers Also Viewed

Get In Touch

Contact Us