CAS RN: 1825394-89-5
Bis(3-ethynylbenzyl)amine
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.20250927 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1825394-89-5
- Purity/Analytical Methods: >99.0%
1825394-89-5 / 1-(3-ethynylphenyl)-N-[(3-ethynylphenyl)methyl]methanamine
Basic Information
CAS
1825394-89-5
Multi CAS
No
Molecular Formula
C18H15N
Molecular Weight
245.300000
Exact Mass
245.120449
SMILES
C#CC1=CC=CC(=C1)CNCC2=CC(=CC=C2)C#C
InChI
InChI=1S/C18H15N/c1-3-15-7-5-9-17(11-15)13-19-14-18-10-6-8-16(4-2)12-18/h1-2,5-12,19H,13-14H2
InChIKey
KHKQWUSDQFBWHQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.11
Rotatable bonds
4
H-bond acceptors
1
H-bond donors
1
Molar refractivity
79.3
TPSA
12.03
LogP / Solubility
WLOGP
2.94
MLOGP
2.59
XLogP3
3.3
Consensus LogP
2.94
Log S (ESOL)
-3.42
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.69
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.17
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
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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