CAS RN: 2396-63-6
1,6-Heptadiyne
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTH0483
- Purity/Analytical Methods: >98.0%(GC)
2396-63-6 / hepta-1,6-diyne
Basic Information
CAS
2396-63-6
Multi CAS
No
Molecular Formula
C7H8
Molecular Weight
92.140000
Exact Mass
92.062600
SMILES
C#CCCCC#C
InChI
InChI=1S/C7H8/c1-3-5-7-6-4-2/h1-2H,5-7H2
InChIKey
RSPZSDWVQWRAEF-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.43
Rotatable bonds
2
Molar refractivity
31.52
TPSA
0.0000
LogP / Solubility
WLOGP
1.42
MLOGP
1.24
XLogP3
1.9
Consensus LogP
1.52
Log S (ESOL)
-1.18
Class (ESOL)
Soluble
Log S (Ali)
-1.34
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.68
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)
-2.27
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
