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CAS 7403-42-1 4-METHYL-4-PHENYLPENTAN-2-ONE molecular structure lightbox
CAS RN: 7403-42-1

4-METHYL-4-PHENYLPENTAN-2-ONE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260519 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS7403-42-1
  • Purity/Analytical Methods: >99.0%
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7403-42-1 / 4-methyl-4-phenylpentan-2-one

Standard CAS: 7403-42-1 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
7403-42-1
Multi CAS
Yes
Molecular Formula
C12H16O
Molecular Weight
176.250000
Exact Mass
176.120115
InChI
InChI=1S/C12H16O/c1-10(13)9-12(2,3)11-7-5-4-6-8-11/h4-8H,9H2,1-3H3
InChIKey
PFDVPCSDZXZDMF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
54.77
TPSA
17.07

LogP / Solubility

WLOGP
2.94
MLOGP
2.59
XLogP3
2.7
Consensus LogP
2.74
Log S (ESOL)
-2.93
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.13
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.61
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
Leadlikeness
No
Synthetic Accessibility
1.5

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