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CAS 24253-19-8 1-chloro-3-(4-nitrophenyl)propan-2-one molecular structure lightbox
CAS RN: 24253-19-8

1-chloro-3-(4-nitrophenyl)propan-2-one

  • Product code: SSC-118383
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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 24253-19-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g >95% 0 Out of Stock Hong Kong Inquiry

24253-19-8 / 1-chloro-3-(4-nitrophenyl)propan-2-one

Standard CAS: 24253-19-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
24253-19-8
Multi CAS
No
Molecular Formula
C9H8ClNO3
Molecular Weight
213.620000
Exact Mass
213.019271
SMILES
C1=CC(=CC=C1CC(=O)CCl)[N+](=O)[O-]
InChI
InChI=1S/C9H8ClNO3/c10-6-9(12)5-7-1-3-8(4-2-7)11(13)14/h1-4H,5-6H2
InChIKey
ZUAOQAVSDJXJRR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
52.53
TPSA
60.21

LogP / Solubility

WLOGP
1.95
MLOGP
1.71
XLogP3
2
Consensus LogP
1.89
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.72
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.14
Class (SILICOS-IT)
Poorly 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)
-2.64

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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