CAS RN: 53778-73-7
1-Methoxy-2-butanol
Product Availability
Choose a grade to view its available package options.
3 package records3 with current stock2 grade groups
- Product code: ICTM0747
- Purity/Analytical Methods: >93.0%(GC)
53778-73-7 / 1-methoxybutan-2-ol
Basic Information
CAS
53778-73-7
Multi CAS
Yes
Molecular Formula
C5H12O2
Molecular Weight
104.150000
Exact Mass
104.083730
InChI
InChI=1S/C5H12O2/c1-3-5(6)4-7-2/h5-6H,3-4H2,1-2H3
InChIKey
CSZZMFWKAQEMPB-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
28.17
TPSA
29.46
LogP / Solubility
WLOGP
0.4
MLOGP
0.34
XLogP3
0.4
Consensus LogP
0.38
Log S (ESOL)
-0.54
Class (ESOL)
Very soluble
Log S (Ali)
-0.71
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.03
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)
-3.07
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2
