CAS RN: 1141727-54-9
2,5-diethynylbenzene-1,4-diamine
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock2 grade groups
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250927 | 25mg / 100mg / 500mg | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: LIND887583
1141727-54-9 / 2,5-diethynylbenzene-1,4-diamine
2,5-Diethynylbenzene-1,4-diamine | 25-diethynylbenzene-14-diamine | YSZC108
Basic Information
CAS
1141727-54-9
Multi CAS
No
Molecular Formula
C10H8N2
Molecular Weight
156.180000
Exact Mass
156.068748
SMILES
C#CC1=CC(=C(C=C1N)C#C)N
InChI
InChI=1S/C10H8N2/c1-3-7-5-10(12)8(4-2)6-9(7)11/h1-2,5-6H,11-12H2
InChIKey
VBLDDPRXGITDQU-UHFFFAOYSA-N
Synonyms
2,5-Diethynylbenzene-1,4-diamine
25-diethynylbenzene-14-diamine
YSZC108
SCHEMBL29029244
MFCD24642278
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
51.14
TPSA
52.04
LogP / Solubility
WLOGP
0.81
MLOGP
0.71
XLogP3
1.1
Consensus LogP
0.87
Log S (ESOL)
-1.69
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.35
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)
-3.1
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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