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CAS 290353-56-9 6-CHLORO-2,3-DINITROTOLUENE molecular structure lightbox
CAS RN: 290353-56-9

6-CHLORO-2,3-DINITROTOLUENE

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5 package records2 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260107 100mg In stock Shanghai Inquiry
Batchno.20251121 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
Batchno.20250109 1g Out of stock Inquiry
Batchno.20250509 250mg Out of stock Inquiry
Batchno.20250526 5g Out of stock Inquiry
  • Product code: starshine_CAS290353-56-9
  • Purity/Analytical Methods: >99.0%
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290353-56-9 / 1-chloro-2-methyl-3,4-dinitrobenzene

Standard CAS: 290353-56-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
290353-56-9
Multi CAS
No
Molecular Formula
C7H5CLN2O4
Molecular Weight
216.580000
Exact Mass
215.993784
InChI
InChI=1S/C7H5ClN2O4/c1-4-5(8)2-3-6(9(11)12)7(4)10(13)14/h2-3H,1H3
InChIKey
VYTLFULGOMUAMK-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
49.5
TPSA
86.28

LogP / Solubility

WLOGP
2.46
MLOGP
2.17
XLogP3
2.6
Consensus LogP
2.41
Log S (ESOL)
-2.92
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.12
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.35
Class (SILICOS-IT)
Poorly 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)
-2.29

Drug-likeness / Medicinal Chemistry

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

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