CAS RN: 6795-87-5
sec-Butyl Methyl Ether
Product Availability
Choose a grade to view its available package options.
4 package records4 with current stock1 grade group
- Product code: ICTB1985
- Purity/Analytical Methods: >98.0%(GC)
6795-87-5 / 2-methoxybutane
Basic Information
CAS
6795-87-5
Multi CAS
No
Molecular Formula
C5H12O
Molecular Weight
88.150000
Exact Mass
88.088815
InChI
InChI=1S/C5H12O/c1-4-5(2)6-3/h5H,4H2,1-3H3
InChIKey
FVNIMHIOIXPIQT-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
6
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
1
Molar refractivity
26.76
TPSA
9.23
LogP / Solubility
WLOGP
1.43
MLOGP
1.25
XLogP3
1.4
Consensus LogP
1.36
Log S (ESOL)
-1.16
Class (ESOL)
Soluble
Log S (Ali)
-1.32
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.66
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)
-2.24
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
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