CAS RN: 2051-50-5
1-methylheptyl acetate
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Inquiry |
|---|---|---|---|---|
| Batchno.20260617 | 1g | In stock | Shanghai | Inquiry |
- Product code: starshine_CAS2051-50-5
- Purity/Analytical Methods: >99.0%
2051-50-5 / octan-2-yl acetate
Basic Information
CAS
2051-50-5
Multi CAS
No
Molecular Formula
C10H20O2
Molecular Weight
172.260000
Exact Mass
172.146330
SMILES
CCCCCCC(C)OC(=O)C
InChI
InChI=1S/C10H20O2/c1-4-5-6-7-8-9(2)12-10(3)11/h9H,4-8H2,1-3H3
InChIKey
SJFUDWKNZGXSLV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Fraction Csp3
0.9
Rotatable bonds
6
H-bond acceptors
2
Molar refractivity
49.99
TPSA
26.3
LogP / Solubility
WLOGP
2.91
MLOGP
2.56
XLogP3
3.4
Consensus LogP
2.96
Log S (ESOL)
-2.34
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.07
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.91
Class (SILICOS-IT)
Poorly 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)
-1.71
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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