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CAS 4974-59-8 Ethanone, 2,2-dichloro-1-(4-methylphenyl)- (9CI) molecular structure lightbox
CAS RN: 4974-59-8

Ethanone, 2,2-dichloro-1-(4-methylphenyl)- (9CI)

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251112 25mg / 100mg / 500mg / 1g Confirm by inquiry Shandong, Shanghai 15 business days Inquiry
  • Product code: starshine_CAS4974-59-8
  • Purity/Analytical Methods: >99.0%
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4974-59-8 / 2,2-dichloro-1-(4-methylphenyl)ethanone

Standard CAS: 4974-59-8 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
4974-59-8
Multi CAS
Yes
Molecular Formula
C9H8CL2O
Molecular Weight
203.060000
Exact Mass
201.995220
InChI
InChI=1S/C9H8Cl2O/c1-6-2-4-7(5-3-6)8(12)9(10)11/h2-5,9H,1H3
InChIKey
UPIAQBGYLUPFBC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
51
TPSA
17.07

LogP / Solubility

WLOGP
2.98
MLOGP
2.62
XLogP3
3.4
Consensus LogP
3
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.69
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)
-1.84

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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