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CAS 19841-74-8 1-ETHYL-1,4-CYCLOHEXADIENE molecular structure lightbox
CAS RN: 19841-74-8

1-ETHYL-1,4-CYCLOHEXADIENE

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20251028 100mg / 250mg / 1g / 5g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS19841-74-8
  • Purity/Analytical Methods: >99.0%
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19841-74-8 / 1-ethylcyclohexa-1,4-diene

Standard CAS: 19841-74-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19841-74-8
Multi CAS
No
Molecular Formula
C8H12
Molecular Weight
108.180000
Exact Mass
108.093900
SMILES
CCC1=CCC=CC1
InChI
InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h3-4,7H,2,5-6H2,1H3
InChIKey
PUQJLFYISQDJKP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
8
Fraction Csp3
0.5
Rotatable bonds
1
Molar refractivity
36.75
TPSA
0.0000

LogP / Solubility

WLOGP
2.67
MLOGP
2.34
XLogP3
2.5
Consensus LogP
2.5
Log S (ESOL)
-2.13
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.38
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.7
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)
-1.48

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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