[email protected]
CAS 1100393-59-6 1,3,5-tri(prop-1-yn-1-yl)benzene molecular structure lightbox
CAS RN: 1100393-59-6

1,3,5-tri(prop-1-yn-1-yl)benzene

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250207 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS1100393-59-6
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

1100393-59-6 / 1,3,5-tris(prop-1-ynyl)benzene

1,3,5-Tri(prop-1-yn-1-yl)benzene | 1,3,5-tris(prop-1-yn-1-yl)benzene | 1,3,5-tris(prop-1-ynyl)benzene

Standard CAS: 1100393-59-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1100393-59-6
Multi CAS
No
Molecular Formula
C15H12
Molecular Weight
192.250000
Exact Mass
192.093900
SMILES
CC#CC1=CC(=CC(=C1)C#CC)C#CC
InChI
InChI=1S/C15H12/c1-4-7-13-10-14(8-5-2)12-15(11-13)9-6-3/h10-12H,1-3H3
InChIKey
JPESOWAMJACNJV-UHFFFAOYSA-N
Synonyms
1,3,5-Tri(prop-1-yn-1-yl)benzene 1,3,5-tris(prop-1-yn-1-yl)benzene 1,3,5-tris(prop-1-ynyl)benzene 1,3,5-tripropynylbenzene SCHEMBL2190757

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.2
Rotatable bonds
3
Molar refractivity
64.1
TPSA
0.0000

LogP / Solubility

WLOGP
2.8
MLOGP
2.46
XLogP3
4.2
Consensus LogP
3.15
Log S (ESOL)
-3.09
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.16
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.23
Class (SILICOS-IT)
Poorly 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)
-1.9

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

Customers Also Viewed

Get In Touch

Contact Us