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CAS 34123-59-6 Isoproturon molecular structure lightbox
CAS RN: 34123-59-6

Isoproturon

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250626 1ml In stock Shanghai Inquiry
  • Product code: ICTI0843
  • Purity/Analytical Methods: >98.0%(HPLC)(N)
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34123-59-6 / 1,1-dimethyl-3-(4-propan-2-ylphenyl)urea

Standard CAS: 34123-59-6 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
34123-59-6
Multi CAS
Yes
Molecular Formula
C12H18N2O
Molecular Weight
206.280000
Exact Mass
206.141913
InChI
InChI=1S/C12H18N2O/c1-9(2)10-5-7-11(8-6-10)13-12(15)14(3)4/h5-9H,1-4H3,(H,13,15)
InChIKey
PUIYMUZLKQOUOZ-UHFFFAOYSA-N

Physical Properties

Melting Point
158 °C MP: 153-165 °C /Technical isoproturon/
Density
1.2 at 20 °C
Appearance
Colorless crystals White crystals from benzene
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
1
H-bond donors
1
Molar refractivity
63.24
TPSA
32.34

LogP / Solubility

WLOGP
2.9
MLOGP
2.56
XLogP3
2.9
Consensus LogP
2.79
Log S (ESOL)
-3.11
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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