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CAS 51235-04-2 Hexazinone molecular structure lightbox
CAS RN: 51235-04-2

Hexazinone

Product Availability

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2 package records1 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250506 1ml Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251028 100mg In stock Inquiry
  • Product code: ICTH1686
  • Purity/Analytical Methods: >98.0%(T)(HPLC)
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51235-04-2 / 3-cyclohexyl-6-(dimethylamino)-1-methyl-1,3,5-triazine-2,4-dione

Standard CAS: 51235-04-2 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
51235-04-2
Multi CAS
Yes
Molecular Formula
C12H20N4O2
Molecular Weight
252.310000
Exact Mass
252.158626
InChI
InChI=1S/C12H20N4O2/c1-14(2)10-13-11(17)16(12(18)15(10)3)9-7-5-4-6-8-9/h9H,4-8H2,1-3H3
InChIKey
CAWXEEYDBZRFPE-UHFFFAOYSA-N

Physical Properties

Melting Point
117.2 °C
Boiling Point
Decomposes
Density
Specific gravity = 1.25
Physical Description
Hexazinone is a white crystalline solid. Corrosive eye irritant. Used as an herbicide. White crystals; [CAMEO]
Appearance
Crystals Colorless crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.75
Rotatable bonds
2
H-bond acceptors
6
Molar refractivity
70.19
TPSA
60.13

LogP / Solubility

WLOGP
0.51
MLOGP
0.46
XLogP3
1.3
Consensus LogP
0.76
Log S (ESOL)
-1.84
Class (ESOL)
Soluble
Log S (Ali)
-2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.97
Class (SILICOS-IT)
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)
-3.89

Drug-likeness / Medicinal Chemistry

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

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