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CAS 140678-14-4 Mangafodipir trisodium molecular structure lightbox
CAS RN: 140678-14-4

Mangafodipir trisodium

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Batchno.20251115 1mg In stock Shanghai Inquiry
Batchno.20260405 5mg In stock Shanghai, Shandong Inquiry
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  • Product code: starshine_CAS140678-14-4
  • Purity/Analytical Methods: >99.0%
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140678-14-4 / trisodium;2-[2-[carboxylatomethyl-[[2-methyl-3-oxido-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]ethyl-[[2-methyl-3-oxido-5-(phosphonatooxymethyl)-4-pyridinyl]methyl]amino]acetate;hydron;manganese(2+)

Standard CAS: 140678-14-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
140678-14-4
Multi CAS
No
Molecular Formula
C22H27MnN4Na3O14P2
Molecular Weight
757.300000
Exact Mass
757.007251
SMILES
[H+].[H+].[H+].CC1=NC=C(C(=C1[O-])CN(CCN(CC2=C(C(=NC=C2COP(=O)([O-])[O-])C)[O-])CC(=O)[O-])CC(=O)[O-])COP(=O)([O-])[O-].[Na+].[Na+].[Na+].[Mn+2]
InChI
InChI=1S/C22H32N4O14P2.Mn.3Na/c1-13-21(31)17(15(5-23-13)11-39-41(33,34)35)7-25(9-19(27)28)3-4-26(10-20(29)30)8-18-16(12-40-42(36,37)38)6-24-14(2)22(18)32;;;;/h5-6,31-32H,3-4,7-12H2,1-2H3,(H,27,28)(H,29,30)(H2,33,34,35)(H2,36,37,38);;;;/q;+2;3*+1/p-5
InChIKey
BENFPBJLMUIGGD-UHFFFAOYSA-I

Computed Properties

Structural Parameters

Heavy atom count
46
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
17
H-bond acceptors
18
H-bond donors
3
Molar refractivity
125.54
TPSA
303.48

LogP / Solubility

WLOGP
-14.92
MLOGP
-13.06
XLogP3
-14.92
Consensus LogP
-14.3
Log S (ESOL)
5.79
Class (ESOL)
Highly soluble
Log S (Ali)
5
Class (Ali)
Highly soluble
Log S (SILICOS-IT)
5.76
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)
-17.93

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

Safety & Transport

Pictogram(s)
Irritant Health Hazard
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H361d (100%): Suspected of damaging the unborn child [Warning Reproductive toxicity]
Precautionary Statement Codes
P203, P264+P265, P280, P305+P351+P338, P318, P337+P317, P405, and P501

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