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CAS 125600-42-2 2-ethynyl-4-nitroaniline molecular structure lightbox
CAS RN: 125600-42-2

2-ethynyl-4-nitroaniline

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250331 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS125600-42-2
  • Purity/Analytical Methods: >99.0%
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125600-42-2 / 2-ethynyl-4-nitroaniline

Standard CAS: 125600-42-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
125600-42-2
Multi CAS
No
Molecular Formula
C8H6N2O2
Molecular Weight
162.150000
Exact Mass
162.042927
SMILES
C#CC1=C(C=CC(=C1)[N+](=O)[O-])N
InChI
InChI=1S/C8H6N2O2/c1-2-6-5-7(10(11)12)3-4-8(6)9/h1,3-5H,9H2
InChIKey
AOFBHHWRKCIHLV-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.44
TPSA
69.16

LogP / Solubility

WLOGP
1.16
MLOGP
1.01
XLogP3
1.3
Consensus LogP
1.16
Log S (ESOL)
-1.88
Class (ESOL)
Soluble
Log S (Ali)
-1.73
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-2.89

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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