[email protected]
CAS 131-49-7 MEGLUMINE DIATRIZOATE molecular structure lightbox
CAS RN: 131-49-7

MEGLUMINE DIATRIZOATE

  • Product code: SSC-037605
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: 5g
  • 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 131-49-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞95% 0 Out of Stock Beijing Inquiry

131-49-7 / 3,5-diacetamido-2,4,6-triiodobenzoic acid;(2R,3R,4R,5S)-6-(methylamino)hexane-1,2,3,4,5-pentol

Standard CAS: 131-49-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
131-49-7
Multi CAS
No
Molecular Formula
C18H26I3N3O9
Molecular Weight
809.100000
Exact Mass
808.880300
SMILES
CC(=O)NC1=C(C(=C(C(=C1I)C(=O)O)I)NC(=O)C)I.CNC[C@@H]([C@H]([C@@H]([C@@H](CO)O)O)O)O
InChI
InChI=1S/C11H9I3N2O4.C7H17NO5/c1-3(17)15-9-6(12)5(11(19)20)7(13)10(8(9)14)16-4(2)18;1-8-2-4(10)6(12)7(13)5(11)3-9/h1-2H3,(H,15,17)(H,16,18)(H,19,20);4-13H,2-3H2,1H3/t;4-,5+,6+,7+/m.0/s1
InChIKey
MIKKOBKEXMRYFQ-WZTVWXICSA-N

Computed Properties

Structural Parameters

Heavy atom count
33
Aromatic heavy atom count
6
Fraction Csp3
0.5
Rotatable bonds
9
H-bond acceptors
9
H-bond donors
9
Molar refractivity
145.2
TPSA
208.68

LogP / Solubility

WLOGP
-0.24
MLOGP
-0.14
XLogP3
-0.24
Consensus LogP
-0.21
Log S (ESOL)
-4.24
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.02
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-5.8
Class (SILICOS-IT)
Slightly 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)
-7.83

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
4.5

Customers Also Viewed

Get In Touch

Contact Us