Historical Factory Record
Historical Supply Reference
This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.
- Pack sizes on record: 5g
- Available purity: ≥95%
- Inventory rows with stock: 0
- Bulk packaging: confirmed by inquiry
Reference Pack Sizes
Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 5g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
10444-38-9 / ethyl 4-cyanobutanoate
Ethyl 4-cyanobutanoate | DTXSID80451157 | RefChem:343937
Basic Information
CAS
10444-38-9
Multi CAS
No
Molecular Formula
C7H11NO2
Molecular Weight
141.170000
Exact Mass
141.078979
SMILES
CCOC(=O)CCCC#N
InChI
InChI=1S/C7H11NO2/c1-2-10-7(9)5-3-4-6-8/h2-5H2,1H3
InChIKey
GHXXCVVSJXZBPO-UHFFFAOYSA-N
Synonyms
Ethyl 4-cyanobutanoate
DTXSID80451157
RefChem:343937
DTXCID00401977
(R)-4-cyano-3-hydrobutyric acid ethyl ester
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.71
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
36.1
TPSA
50.09
LogP / Solubility
WLOGP
1.24
MLOGP
1.09
XLogP3
0.5
Consensus LogP
0.94
Log S (ESOL)
-1.23
Class (ESOL)
Soluble
Log S (Ali)
-1.62
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.09
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)
-2.7
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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