[email protected]
CAS 128834-29-7 1,4-Diethynyl-2,5-bis(butyloxy)benzene molecular structure lightbox
CAS RN: 128834-29-7

1,4-Diethynyl-2,5-bis(butyloxy)benzene

Product Availability

Choose a grade to view its available package options.

1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260224 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS128834-29-7
  • Purity/Analytical Methods: >99.0%
GET A QUOTE

128834-29-7 / 1,4-dibutoxy-2,5-diethynylbenzene

Standard CAS: 128834-29-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
128834-29-7
Multi CAS
No
Molecular Formula
C18H22O2
Molecular Weight
270.400000
Exact Mass
270.161980
SMILES
CCCCOC1=CC(=C(C=C1C#C)OCCCC)C#C
InChI
InChI=1S/C18H22O2/c1-5-9-11-19-17-13-16(8-4)18(14-15(17)7-3)20-12-10-6-2/h3-4,13-14H,5-6,9-12H2,1-2H3
InChIKey
KYIFLAPDJFQZSY-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
20
Aromatic heavy atom count
6
Fraction Csp3
0.44
Rotatable bonds
8
H-bond acceptors
2
Molar refractivity
83.12
TPSA
18.46

LogP / Solubility

WLOGP
4.01
MLOGP
3.53
XLogP3
4.9
Consensus LogP
4.15
Log S (ESOL)
-3.73
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.67
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.7
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.52

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Customers Also Viewed

Get In Touch

Contact Us