CAS RN: 54129-53-2
2-Hydroxy-4-methylvaleronitrile
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.20260624 | 1g | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS54129-53-2
- Purity/Analytical Methods: >99.0%
54129-53-2 / 2-hydroxy-4-methylpentanenitrile
Basic Information
CAS
54129-53-2
Multi CAS
No
Molecular Formula
C6H11NO
Molecular Weight
113.160000
Exact Mass
113.084064
InChI
InChI=1S/C6H11NO/c1-5(2)3-6(8)4-7/h5-6,8H,3H2,1-2H3
InChIKey
HAQDYBJHNGGTLI-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
8
Fraction Csp3
0.83
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
31.07
TPSA
44.02
LogP / Solubility
WLOGP
0.92
MLOGP
0.8
XLogP3
1.1
Consensus LogP
0.94
Log S (ESOL)
-0.99
Class (ESOL)
Very soluble
Log S (Ali)
-1.15
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.4
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)
-2.76
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
2
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