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CAS 314-40-9 Bromacil molecular structure lightbox
CAS RN: 314-40-9

Bromacil

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260405 1.2ml Out of stock 30 business days Inquiry
  • Product code: starshine_CAS314-40-9
  • Purity/Analytical Methods: >99.0%
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314-40-9 / 5-bromo-3-butan-2-yl-6-methyl-1H-pyrimidine-2,4-dione

Standard CAS: 314-40-9 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
314-40-9
Multi CAS
Yes
Molecular Formula
BC9H13O2Rn2
Molecular Weight
261.120000
Exact Mass
260.016040
InChI
InChI=1S/C9H13BrN2O2/c1-4-5(2)12-8(13)7(10)6(3)11-9(12)14/h5H,4H2,1-3H3,(H,11,14)
InChIKey
CTSLUCNDVMMDHG-UHFFFAOYSA-N

Physical Properties

Melting Point
317 °F (Sublimes) (NIOSH, 2024) 158 °C 158-160 °C 317 °F (sublimes) 317 °F (Sublimes)
Boiling Point
Sublimes (NIOSH, 2024) sublimes Sublimes
Density
1.55 (NIOSH, 2024) - Denser than water; will sink 1.55 g/cu cm at 25 °C 1.55 g/cm³ 1.55
Physical Description
Bromacil appears as colorless to white odorless crystalline solid. Used as an herbicide. Commercially available as a wettable powder or in liquid formulations. (NIOSH, 2024) Odorless, colorless to white, crystalline solid. [herbicide] [Note: Commercially available as a wettable powder or in liquid formulations.]; [NIOSH] COLOURLESS-TO-WHITE CRYSTALS. Odorless, colorless to white, crystalline solid. Odorless, colorless to white, crystalline solid. [herbicide] [Note: Commercially available as a wettable powder or in liquid formulations.]
Appearance
White crystalline solid White to light-tan crystalline solid Colorless to white, crystalline solid [Note: Commercially available as a wettable powder or in liquid formulations]
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.56
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.76
TPSA
54.86

LogP / Solubility

WLOGP
1.58
MLOGP
1.4
XLogP3
2.1
Consensus LogP
1.69
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.84
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.91
Class (SILICOS-IT)
Moderately 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)
-3.19

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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