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CAS 50700-49-7 N-ACETYL-4-BENZOQUINONE IMINE molecular structure lightbox
CAS RN: 50700-49-7

N-ACETYL-4-BENZOQUINONE IMINE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250901 1mg / 5mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS50700-49-7
  • Purity/Analytical Methods: >99.0%
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50700-49-7 / N-(4-oxocyclohexa-2,5-dien-1-ylidene)acetamide

Standard CAS: 50700-49-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
50700-49-7
Multi CAS
Yes
Molecular Formula
C8H7NO2
Molecular Weight
149.150000
Exact Mass
149.047678
InChI
InChI=1S/C8H7NO2/c1-6(10)9-7-2-4-8(11)5-3-7/h2-5H,1H3
InChIKey
URNSECGXFRDEDC-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Fraction Csp3
0.12
H-bond acceptors
2
Molar refractivity
41.4
TPSA
46.5

LogP / Solubility

WLOGP
0.67
MLOGP
0.58
XLogP3
0.1
Consensus LogP
0.45
Log S (ESOL)
-1.19
Class (ESOL)
Soluble
Log S (Ali)
-1.27
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.18
Class (SILICOS-IT)
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)
-3.15

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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