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CAS 1219803-39-0 PENDIMETHALIN D5 molecular structure lightbox
CAS RN: 1219803-39-0

PENDIMETHALIN D5

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250905 2ml Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1219803-39-0
  • Purity/Analytical Methods: >99.0%
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1219803-39-0 / 3,4-dimethyl-2,6-dinitro-N-(2,2,3,4,4-pentadeuteriopentan-3-yl)aniline

Standard CAS: 1219803-39-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1219803-39-0
Multi CAS
No
Molecular Formula
C13H19N3O4
Molecular Weight
286.340000
Exact Mass
286.168940
SMILES
[2H]C([2H])(C)C([2H])(C([2H])([2H])C)NC1=C(C=C(C(=C1[N+](=O)[O-])C)C)[N+](=O)[O-]
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/i5D2,6D2,10D
InChIKey
CHIFOSRWCNZCFN-SPPSLMSISA-N

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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