CAS RN: 917-92-0
3,3-Dimethyl-1-butyne
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTB1114
- Purity/Analytical Methods: >96.0%(GC)
917-92-0 / 3,3-dimethylbut-1-yne
Basic Information
CAS
917-92-0
Multi CAS
No
Molecular Formula
C6H10
Molecular Weight
82.140000
Exact Mass
82.078250
InChI
InChI=1S/C6H10/c1-5-6(2,3)4/h1H,2-4H3
InChIKey
PPWNCLVNXGCGAF-UHFFFAOYSA-N
Physical Properties
Physical Description
Colorless liquid; Boiling point = 37-38 deg C
State
Liquid
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
0.67
Rotatable bonds
1
Molar refractivity
28.29
TPSA
0.0000
LogP / Solubility
WLOGP
1.67
MLOGP
1.45
XLogP3
2.2
Consensus LogP
1.77
Log S (ESOL)
-1.4
Class (ESOL)
Soluble
Log S (Ali)
-1.44
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.58
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)
-2.04
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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