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CAS 171054-89-0 IRGACOR 1405 molecular structure lightbox
CAS RN: 171054-89-0

IRGACOR 1405

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  • Product code: starshine_CAS171054-89-0
  • Purity/Analytical Methods: >99.0%
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171054-89-0 / 4-ethylmorpholine;bis(4-(4-methylphenyl)-4-oxobutanoic acid)

Standard CAS: 171054-89-0 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
171054-89-0
Multi CAS
No
Molecular Formula
C28H37NO7
Molecular Weight
499.600000
Exact Mass
499.257003
SMILES
CCN1CCOCC1.CC1=CC=C(C=C1)C(=O)CCC(=O)O.CC1=CC=C(C=C1)C(=O)CCC(=O)O
InChI
InChI=1S/2C11H12O3.C6H13NO/c2*1-8-2-4-9(5-3-8)10(12)6-7-11(13)14;1-2-7-3-5-8-6-4-7/h2*2-5H,6-7H2,1H3,(H,13,14);2-6H2,1H3
InChIKey
LTDBNNIHGJYJQO-UHFFFAOYSA-N

Physical Properties

Physical Description
Dry Powder
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
36
Aromatic heavy atom count
12
Fraction Csp3
0.43
Rotatable bonds
9
H-bond acceptors
6
H-bond donors
2
Molar refractivity
137.69
TPSA
121.21

LogP / Solubility

WLOGP
4.42
MLOGP
3.93
XLogP3
4.42
Consensus LogP
4.26
Log S (ESOL)
-5.38
Class (ESOL)
Slightly soluble
Log S (Ali)
-6.85
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-7.66
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
4

Safety & Transport

Pictogram(s)
Corrosive
Signal
Danger
GHS Hazard Statements
H318: Causes serious eye damage [Danger Serious eye damage/eye irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P354+P338, and P317

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