CAS RN: 5699-72-9
2-hydroxyvaleronitrile
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.20260225 | 5g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS5699-72-9
- Purity/Analytical Methods: >99.0%
5699-72-9 / 2-hydroxypentanenitrile
Basic Information
CAS
5699-72-9
Multi CAS
Yes
Molecular Formula
C5H9NO
Molecular Weight
99.130000
Exact Mass
99.068414
InChI
InChI=1S/C5H9NO/c1-2-3-5(7)4-6/h5,7H,2-3H2,1H3
InChIKey
AANFRDGJHYLLAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
26.53
TPSA
44.02
LogP / Solubility
WLOGP
0.67
MLOGP
0.58
XLogP3
0.6
Consensus LogP
0.62
Log S (ESOL)
-0.75
Class (ESOL)
Very soluble
Log S (Ali)
-0.86
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.1
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)
-2.85
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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