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CAS 56491-86-2 2,2′,2”-(1,4,7-Triazonane-1,4,7-triyl)triacetic Acid molecular structure lightbox
CAS RN: 56491-86-2

2,2′,2”-(1,4,7-Triazonane-1,4,7-triyl)triacetic Acid

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260411 100mg In stock Shanghai Inquiry
Batchno.20260114 1g In stock Shanghai Inquiry
Batchno.20260413 250mg In stock Shanghai Inquiry
Batchno.20250320 50mg In stock Shanghai Inquiry
Batchno.20250520 5g In stock Shanghai Inquiry
  • Product code: SSC-164451
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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: ＞97%
  • 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 56491-86-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

56491-86-2 / 2-[4,7-bis(carboxymethyl)-1,4,7-triazonan-1-yl]acetic acid

Standard CAS: 56491-86-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
56491-86-2
Multi CAS
Yes
Molecular Formula
C12H21N3O6
Molecular Weight
303.310000
Exact Mass
303.143035
InChI
InChI=1S/C12H21N3O6/c16-10(17)7-13-1-2-14(8-11(18)19)5-6-15(4-3-13)9-12(20)21/h1-9H2,(H,16,17)(H,18,19)(H,20,21)
InChIKey
JHALWMSZGCVVEM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
21
Fraction Csp3
0.75
Rotatable bonds
6
H-bond acceptors
6
H-bond donors
3
Molar refractivity
72.23
TPSA
121.62

LogP / Solubility

WLOGP
-1.84
MLOGP
-1.61
XLogP3
-7.9
Consensus LogP
-3.78
Log S (ESOL)
-0.17
Class (ESOL)
Very soluble
Log S (Ali)
-0.72
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.82
Class (SILICOS-IT)
Very 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)
-5.88

Drug-likeness / Medicinal Chemistry

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

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