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CAS 31127-80-7 5-Acetamido-N,N’-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide molecular structure lightbox
CAS RN: 31127-80-7

5-Acetamido-N,N’-bis(2,3-dihydroxypropyl)-2,4,6-triiodoisophthalamide

  • Product code: SSC-136384
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 1g, 25g, 100g, 500g
  • Available purity: >97%
  • Inventory rows with stock: 2
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 31127-80-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 5 In Stock Hong Kong Inquiry
1g >97% 4 In Stock Beijing Inquiry
25g >97% 0 Out of Stock Hong Kong Inquiry
100g >97% 0 Out of Stock Beijing Inquiry
500g >97% 0 Out of Stock Shanghai Inquiry

31127-80-7 / 5-acetamido-1-N,3-N-bis(2,3-dihydroxypropyl)-2,4,6-triiodobenzene-1,3-dicarboxamide

Standard CAS: 31127-80-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
31127-80-7
Multi CAS
Yes
Molecular Formula
C16H20I3N3O7
Molecular Weight
747.060000
Exact Mass
746.843500
InChI
InChI=1S/C16H20I3N3O7/c1-6(25)22-14-12(18)9(15(28)20-2-7(26)4-23)11(17)10(13(14)19)16(29)21-3-8(27)5-24/h7-8,23-24,26-27H,2-5H2,1H3,(H,20,28)(H,21,29)(H,22,25)
InChIKey
BHCBLTRDEYPMFZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
29
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
9
H-bond acceptors
7
H-bond donors
7
Molar refractivity
129.75
TPSA
168.22

LogP / Solubility

WLOGP
-0.38
MLOGP
-0.26
XLogP3
-2.3
Consensus LogP
-0.98
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-5.42
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.28
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)
-7.54

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
3.5

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