CAS RN: 1608-82-8
2-METHOXYMETHYL-3-METHOXYPROPENENITRILE, MIXTURE OF CIS AND TRANS
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.20250705 | 50mg / 100mg | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS1608-82-8
- Purity/Analytical Methods: >99.0%
1608-82-8 / (E)-3-methoxy-2-(methoxymethyl)prop-2-enenitrile
Basic Information
CAS
1608-82-8
Multi CAS
No
Molecular Formula
C6H9NO2
Molecular Weight
127.140000
Exact Mass
127.063329
SMILES
COC/C(=C/OC)/C#N
InChI
InChI=1S/C6H9NO2/c1-8-4-6(3-7)5-9-2/h4H,5H2,1-2H3/b6-4+
InChIKey
QZFRWRSOUHEOFM-GQCTYLIASA-N
Computed Properties
Structural Parameters
Heavy atom count
9
Fraction Csp3
0.5
Rotatable bonds
3
H-bond acceptors
3
Molar refractivity
32.58
TPSA
42.25
LogP / Solubility
WLOGP
0.69
MLOGP
0.6
XLogP3
-0.1
Consensus LogP
0.4
Log S (ESOL)
-0.86
Class (ESOL)
Very soluble
Log S (Ali)
-1.1
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.42
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)
-3.01
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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