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CAS 22422-23-7 3-chloro-1-(3,4-dimethylphenyl)propan-1-one molecular structure lightbox
CAS RN: 22422-23-7

3-chloro-1-(3,4-dimethylphenyl)propan-1-one

  • Product code: SSC-109319
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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 22422-23-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

22422-23-7 / 3-chloro-1-(3,4-dimethylphenyl)propan-1-one

Standard CAS: 22422-23-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
22422-23-7
Multi CAS
No
Molecular Formula
C11H13ClO
Molecular Weight
196.670000
Exact Mass
196.065493
SMILES
CC1=C(C=C(C=C1)C(=O)CCCl)C
InChI
InChI=1S/C11H13ClO/c1-8-3-4-10(7-9(8)2)11(13)5-6-12/h3-4,7H,5-6H2,1-2H3
InChIKey
AAMJJOHELLBHKA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
55.58
TPSA
17.07

LogP / Solubility

WLOGP
3.12
MLOGP
2.74
XLogP3
2.9
Consensus LogP
2.92
Log S (ESOL)
-3.17
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.42
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.88
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)
-1.71

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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