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CAS 619-15-8 2,5-DINITROTOLUENE molecular structure lightbox
CAS RN: 619-15-8

2,5-DINITROTOLUENE

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250501 50mg / 200mg / 1g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: starshine_CAS619-15-8
  • Purity/Analytical Methods: >99.0%
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619-15-8 / 2-methyl-1,4-dinitrobenzene

Standard CAS: 619-15-8 Multi CAS: No
Basic Information Physical Properties Computed Properties

Basic Information

CAS
619-15-8
Multi CAS
No
Molecular Formula
C7H6N2O4
Molecular Weight
182.130000
Exact Mass
182.032757
InChI
InChI=1S/C7H6N2O4/c1-5-4-6(8(10)11)2-3-7(5)9(12)13/h2-4H,1H3
InChIKey
KZBOXYKTSUUBTO-UHFFFAOYSA-N

Physical Properties

Melting Point
52.5 °C
Boiling Point
284 °C
Density
1.282 at 111 °C 1.3 g/cm³
Physical Description
YELLOW-TO-ORANGE-YELLOW CRYSTALS WITH CHARACTERISTIC ODOUR.
Appearance
Needles from alcohol
State
Solid

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.49
TPSA
86.28

LogP / Solubility

WLOGP
1.81
MLOGP
1.59
XLogP3
2.7
Consensus LogP
2.03
Log S (ESOL)
-2.32
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.36
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.54

Drug-likeness / Medicinal Chemistry

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

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