CAS RN: 1260829-25-1
Benzene, 2-chloro-1-ethynyl-4-nitro-
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20250319 | 100mg / 250mg / 1g / 5g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS1260829-25-1
- Purity/Analytical Methods: >99.0%
1260829-25-1 / 2-chloro-1-ethynyl-4-nitrobenzene
Basic Information
CAS
1260829-25-1
Multi CAS
No
Molecular Formula
C8H4ClNO2
Molecular Weight
181.570000
Exact Mass
180.993056
SMILES
C#CC1=C(C=C(C=C1)[N+](=O)[O-])Cl
InChI
InChI=1S/C8H4ClNO2/c1-2-6-3-4-7(10(11)12)5-8(6)9/h1,3-5H
InChIKey
MLFMEYAZGKRASL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.04
TPSA
43.14
LogP / Solubility
WLOGP
2.23
MLOGP
1.96
XLogP3
2.6
Consensus LogP
2.26
Log S (ESOL)
-2.67
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.66
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.81
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)
-2.24
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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