CAS RN: 5100-34-5
ETHYL 3-ISOCYANATOPROPIONATE
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.20250517 | 1g | Out of stock | 15 business days | Inquiry |
- Product code: starshine_CAS5100-34-5
- Purity/Analytical Methods: >99.0%
5100-34-5 / ethyl 3-isocyanatopropanoate
Basic Information
CAS
5100-34-5
Multi CAS
No
Molecular Formula
C6H9NO3
Molecular Weight
143.140000
Exact Mass
143.058243
InChI
InChI=1S/C6H9NO3/c1-2-10-6(9)3-4-7-5-8/h2-4H2,1H3
InChIKey
XBSGYVHOINMTIM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
4
Molar refractivity
34.24
TPSA
55.73
LogP / Solubility
WLOGP
0.28
MLOGP
0.24
XLogP3
1.2
Consensus LogP
0.57
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-0.93
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-1.3
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)
-3.4
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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