CAS RN: 42563-58-6
1-Isocyano-3-methoxy-propane
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.20260517 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS42563-58-6
- Purity/Analytical Methods: >99.0%
42563-58-6 / 1-isocyano-3-methoxypropane
Basic Information
CAS
42563-58-6
Multi CAS
No
Molecular Formula
C5H9NO
Molecular Weight
99.130000
Exact Mass
99.068414
InChI
InChI=1S/C5H9NO/c1-6-4-3-5-7-2/h3-5H2,2H3
InChIKey
WDTGKQZNHIWLOL-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
7
Fraction Csp3
0.8
Rotatable bonds
3
H-bond acceptors
1
Molar refractivity
27.96
TPSA
13.59
LogP / Solubility
WLOGP
0.94
MLOGP
0.82
XLogP3
0.1
Consensus LogP
0.62
Log S (ESOL)
-0.85
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.45
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)
-2.66
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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