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CAS 53112-28-0 Pyrimethanil molecular structure lightbox
CAS RN: 53112-28-0

Pyrimethanil

Product Availability

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2 package records0 with current stock2 grade groups
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260305 1ml Out of stock 8-10 business days Inquiry
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250913 1ml Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS53112-28-0
  • Purity/Analytical Methods: >99.0%
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53112-28-0 / 4,6-dimethyl-N-phenylpyrimidin-2-amine

Standard CAS: 53112-28-0 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
53112-28-0
Multi CAS
Yes
Molecular Formula
C12H13N3
Molecular Weight
199.250000
Exact Mass
199.110947
InChI
InChI=1S/C12H13N3/c1-9-8-10(2)14-12(13-9)15-11-6-4-3-5-7-11/h3-8H,1-2H3,(H,13,14,15)
InChIKey
ZLIBICFPKPWGIZ-UHFFFAOYSA-N

Physical Properties

Melting Point
96.3 °C 88 - 89 °C
Density
1.15 g/cu cm @ 20 °C
Physical Description
White solid; [Merck Index] Colorless solid; [HSDB] Faintly yellow powder; Solid
Appearance
Colorless crystals
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
12
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.23
TPSA
37.81

LogP / Solubility

WLOGP
2.84
MLOGP
2.5
XLogP3
2.9
Consensus LogP
2.75
Log S (ESOL)
-3.32
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.24
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.55
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
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
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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