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CAS 40487-42-1 Pendimethalin molecular structure lightbox
CAS RN: 40487-42-1

Pendimethalin

  • Product code: SSC-148668
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 40487-42-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

40487-42-1 / 3,4-dimethyl-2,6-dinitro-N-pentan-3-ylaniline

Standard CAS: 40487-42-1 Multi CAS: Yes
Basic Information Physical Properties Computed Properties

Basic Information

CAS
40487-42-1
Multi CAS
Yes
Molecular Formula
C13H19N3O4
Molecular Weight
281.310000
Exact Mass
281.137556
InChI
InChI=1S/C13H19N3O4/c1-5-10(6-2)14-12-11(15(17)18)7-8(3)9(4)13(12)16(19)20/h7,10,14H,5-6H2,1-4H3
InChIKey
CHIFOSRWCNZCFN-UHFFFAOYSA-N

Physical Properties

Melting Point
56-57 °C
Boiling Point
Decomposes on distillation
Density
1.19 at 25 °C
Physical Description
Pendimethalin appears as orange-yellow crystals. Non corrosive. Used as an herbicide. Orange-yellow solid; [Merck Index] Odor like fruit; [HSDB]
Appearance
Orange-yellow crystal solid
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.54
Rotatable bonds
6
H-bond acceptors
5
H-bond donors
1
Molar refractivity
77.22
TPSA
98.31

LogP / Solubility

WLOGP
3.72
MLOGP
3.28
XLogP3
5.2
Consensus LogP
4.07
Log S (ESOL)
-3.75
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.55
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.3
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.79

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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