CAS RN: 5699-74-1
2-hydroxy-2-propylvaleronitrile
Product Availability
Available package options are listed below.
1 package records0 with current stock
| Batch No. | Package | Availability | Lead Time | Inquiry |
|---|---|---|---|---|
| Batchno.20260410 | 200mg | Out of stock | 5-7 business days | Inquiry |
- Product code: LINH927306
5699-74-1 / 2-hydroxy-2-propylpentanenitrile
Basic Information
CAS
5699-74-1
Multi CAS
Yes
Molecular Formula
C8H15NO
Molecular Weight
141.210000
Exact Mass
141.115364
InChI
InChI=1S/C8H15NO/c1-3-5-8(10,7-9)6-4-2/h10H,3-6H2,1-2H3
InChIKey
YYZBOCPIORDHRR-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.88
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
40.38
TPSA
44.02
LogP / Solubility
WLOGP
1.84
MLOGP
1.61
XLogP3
1.7
Consensus LogP
1.72
Log S (ESOL)
-1.61
Class (ESOL)
Soluble
Log S (Ali)
-2.05
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.59
Class (SILICOS-IT)
Moderately 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)
-2.27
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
1.5
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