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CAS 131410-48-5 Gadodiamide molecular structure lightbox
CAS RN: 131410-48-5

Gadodiamide

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Batchno.20250724 1ml Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS131410-48-5
  • Purity/Analytical Methods: >99.0%
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131410-48-5 / 2-[bis[2-[carboxylatomethyl-[2-(methylamino)-2-oxoethyl]amino]ethyl]amino]acetate;gadolinium(3+)

Standard CAS: 131410-48-5 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
131410-48-5
Multi CAS
No
Molecular Formula
C16H26GdN5O8
Molecular Weight
573.660000
Exact Mass
574.102250
SMILES
CNC(=O)CN(CCN(CCN(CC(=O)NC)CC(=O)[O-])CC(=O)[O-])CC(=O)[O-].[Gd+3]
InChI
InChI=1S/C16H29N5O8.Gd/c1-17-12(22)7-20(10-15(26)27)5-3-19(9-14(24)25)4-6-21(11-16(28)29)8-13(23)18-2;/h3-11H2,1-2H3,(H,17,22)(H,18,23)(H,24,25)(H,26,27)(H,28,29);/q;+3/p-3
InChIKey
HZHFFEYYPYZMNU-UHFFFAOYSA-K

Physical Properties

Density
MW 1071.15. Osmolality (37 °C, 0.5 molarity): 789 mOsM/kg water. Viscosity (cP): 2.0 (20 °C), 1.4 (37 °C); density at 20 °C: 1.13; logP (butanol/water): -2.1 /Gadodiamide injection/
Storage Conditions
Protect Omniscan from strong daylight and direct exposure to sunlight. Do not freeze. Freezing can cause small cracks in the vials, which would compromise the sterility of the product. Do not use if the product is inadvertently frozen. Store Omniscan at controlled room temperature 20 deg -25 °C (68 deg -77 °F); excursions permitted to 15 deg -30 °C (59 deg -86 °F).

Computed Properties

Structural Parameters

Heavy atom count
30
Fraction Csp3
0.69
Rotatable bonds
16
H-bond acceptors
11
H-bond donors
2
Molar refractivity
92.47
TPSA
188.31

LogP / Solubility

WLOGP
-7.37
MLOGP
-6.44
XLogP3
-7.37
Consensus LogP
-7.06
Log S (ESOL)
2.3
Class (ESOL)
Highly soluble
Log S (Ali)
1.05
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
0.8
Class (SILICOS-IT)
Highly 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)
-11.45

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
Leadlikeness
No
Synthetic Accessibility
2.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317

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