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CAS 39082-40-1 1-(4-METHOXYPHENYL)-2-(4-NITROPHENYL)-ACETYLENE molecular structure lightbox
CAS RN: 39082-40-1

1-(4-METHOXYPHENYL)-2-(4-NITROPHENYL)-ACETYLENE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251020 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS39082-40-1
  • Purity/Analytical Methods: >99.0%
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39082-40-1 / 1-[2-(4-methoxyphenyl)ethynyl]-4-nitrobenzene

Standard CAS: 39082-40-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
39082-40-1
Multi CAS
No
Molecular Formula
C15H11NO3
Molecular Weight
253.250000
Exact Mass
253.073893
InChI
InChI=1S/C15H11NO3/c1-19-15-10-6-13(7-11-15)3-2-12-4-8-14(9-5-12)16(17)18/h4-11H,1H3
InChIKey
XBJYTUPDIYOCBS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.07
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
72.07
TPSA
52.37

LogP / Solubility

WLOGP
3
MLOGP
2.65
XLogP3
4.1
Consensus LogP
3.25
Log S (ESOL)
-3.64
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.81
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.04
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.13

Drug-likeness / Medicinal Chemistry

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

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