CAS RN: 144550-36-7
Iodosulfuron methyl sodium
Product Availability
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2 package records0 with current stock1 grade group
- Product code: starshine_CAS144550-36-7
- Purity/Analytical Methods: >99.0%
144550-36-7 / sodium (5-iodo-2-methoxycarbonylphenyl)sulfonyl-[(4-methoxy-6-methyl-1,3,5-triazin-2-yl)carbamoyl]azanide
Basic Information
CAS
144550-36-7
Multi CAS
No
Molecular Formula
C14H13IN5NaO6S
Molecular Weight
529.240000
Exact Mass
528.952900
SMILES
CC1=NC(=NC(=N1)OC)NC(=O)[N-]S(=O)(=O)C2=C(C=CC(=C2)I)C(=O)OC.[Na+]
InChI
InChI=1S/C14H14IN5O6S.Na/c1-7-16-12(19-14(17-7)26-3)18-13(22)20-27(23,24)10-6-8(15)4-5-9(10)11(21)25-2;/h4-6H,1-3H3,(H2,16,17,18,19,20,22);/q;+1/p-1
InChIKey
JUJFQMPKBJPSFZ-UHFFFAOYSA-M
Computed Properties
Structural Parameters
Heavy atom count
28
Aromatic heavy atom count
12
Fraction Csp3
0.21
Rotatable bonds
5
H-bond acceptors
9
H-bond donors
1
Molar refractivity
101.18
TPSA
151.54
LogP / Solubility
WLOGP
-1.12
MLOGP
-0.95
XLogP3
-1.12
Consensus LogP
-1.06
Log S (ESOL)
-2.4
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.09
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-2.77
Class (SILICOS-IT)
Moderately 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)
-6.74
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5
Safety & Transport
Pictogram(s)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410: Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
H400 (100%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
H410 (100%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P273, P391, and P501
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