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CAS 34006-49-0 2-chloro-4-nitroacetophenone molecular structure lightbox
CAS RN: 34006-49-0

2-chloro-4-nitroacetophenone

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20250527 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai 8-10 business days Inquiry
  • Product code: starshine_CAS34006-49-0
  • Purity/Analytical Methods: >99.0%
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34006-49-0 / 2-chloro-1-(4-nitrophenyl)ethanone

Standard CAS: 34006-49-0 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
34006-49-0
Multi CAS
Yes
Molecular Formula
C8H6CLNO3
Molecular Weight
199.590000
Exact Mass
199.003621
InChI
InChI=1S/C8H6ClNO3/c9-5-8(11)6-1-3-7(4-2-6)10(12)13/h1-4H,5H2
InChIKey
YKLMHYUFNDAZAG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
48.15
TPSA
60.21

LogP / Solubility

WLOGP
2.02
MLOGP
1.77
XLogP3
2.2
Consensus LogP
2
Log S (ESOL)
-2.49
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.65
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.99
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.51

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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