CAS RN: 2203-80-7
5-Methyl-1-hexyne
Product Availability
Choose a grade to view its available package options.
2 package records2 with current stock1 grade group
- Product code: ICTM0271
- Purity/Analytical Methods: >99.0%(GC)
2203-80-7 / 5-methylhex-1-yne
Basic Information
CAS
2203-80-7
Multi CAS
No
Molecular Formula
C7H12
Molecular Weight
96.170000
Exact Mass
96.093900
SMILES
CC(C)CCC#C
InChI
InChI=1S/C7H12/c1-4-5-6-7(2)3/h1,7H,5-6H2,2-3H3
InChIKey
HKNANEMUCJGPMS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.71
Rotatable bonds
2
Molar refractivity
32.9
TPSA
0.0000
LogP / Solubility
WLOGP
2.06
MLOGP
1.8
XLogP3
2.7
Consensus LogP
2.19
Log S (ESOL)
-1.6
Class (ESOL)
Soluble
Log S (Ali)
-1.83
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.23
Class (SILICOS-IT)
Moderately 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)
-1.85
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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