CAS RN: 50468-22-9
3-methylbutane-1,2-diol
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260328 | 100mg / 250mg / 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS50468-22-9
- Purity/Analytical Methods: >99.0%
50468-22-9 / 3-methylbutane-1,2-diol
Basic Information
CAS
50468-22-9
Multi CAS
No
Molecular Formula
C5H12O2
Molecular Weight
104.150000
Exact Mass
104.083730
InChI
InChI=1S/C5H12O2/c1-4(2)5(7)3-6/h4-7H,3H2,1-2H3
InChIKey
HJJZIMFAIMUSBW-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
1
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
27.93
TPSA
40.46
LogP / Solubility
MLOGP
-0.02
XLogP3
0.3
Consensus LogP
0.09
Log S (ESOL)
-0.35
Class (ESOL)
Very soluble
Log S (Ali)
-0.41
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.57
Class (SILICOS-IT)
Very 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)
-3.36
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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