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CAS 1478704-03-8 Sodium [(S)-1,2-Diaminopropane-N,N,N’,N’-tetraacetato]samarate(III) molecular structure lightbox
CAS RN: 1478704-03-8

Sodium [(S)-1,2-Diaminopropane-N,N,N’,N’-tetraacetato]samarate(III)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250220 10mg / 50mg Confirm by inquiry Shanghai Inquiry
  • Product code: ICTS0474
  • Purity/Analytical Methods: >90.0%(T)
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1478704-03-8 / sodium;2-[[(2S)-2-[bis(carboxylatomethyl)amino]propyl]-(carboxylatomethyl)amino]acetate;samarium(3+)

Standard CAS: 1478704-03-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1478704-03-8
Multi CAS
No
Molecular Formula
C11H14N2NaO8Sm
Molecular Weight
475.600000
Exact Mass
476.984520
SMILES
C[C@@H](CN(CC(=O)[O-])CC(=O)[O-])N(CC(=O)[O-])CC(=O)[O-].[Na+].[Sm+3]
InChI
InChI=1S/C11H18N2O8.Na.Sm/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17;;/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21);;/q;+1;+3/p-4/t7-;;/m0../s1
InChIKey
LASJBCFMJJSNAT-KLXURFKVSA-J

Computed Properties

Structural Parameters

Heavy atom count
23
Fraction Csp3
0.64
Rotatable bonds
11
H-bond acceptors
10
Molar refractivity
57.5
TPSA
167

LogP / Solubility

WLOGP
-10.02
MLOGP
-8.78
XLogP3
-10.02
Consensus LogP
-9.61
Log S (ESOL)
4.25
Class (ESOL)
Highly soluble
Log S (Ali)
3.77
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
4.24
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)
-12.73

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
3

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