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CAS 58949-75-0 4-CYANOPHENYLACETONE molecular structure lightbox
CAS RN: 58949-75-0

4-CYANOPHENYLACETONE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250925 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS58949-75-0
  • Purity/Analytical Methods: >99.0%
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58949-75-0 / 4-(2-oxopropyl)benzonitrile

Standard CAS: 58949-75-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
58949-75-0
Multi CAS
No
Molecular Formula
C10H9NO
Molecular Weight
159.180000
Exact Mass
159.068414
InChI
InChI=1S/C10H9NO/c1-8(12)6-9-2-4-10(7-11)5-3-9/h2-5H,6H2,1H3
InChIKey
MBPJGOUSBPAUNX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
45.54
TPSA
40.86

LogP / Solubility

WLOGP
1.69
MLOGP
1.48
XLogP3
1.3
Consensus LogP
1.49
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.09
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.34
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)
-2.49

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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