CAS RN: 50610-14-5
2-Propenoic acid, 3-(2-pyridinyl)-, methyl ester
- Product code: SSC-157218
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: 1g
- 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 |
|---|---|---|---|---|
| 1g | ≥95% | 0 Out of Stock | Shenzhen | Inquiry |
50610-14-5 / methyl (E)-3-pyridin-2-ylprop-2-enoate
Basic Information
CAS
50610-14-5
Multi CAS
Yes
Molecular Formula
C9H9NO2
Molecular Weight
163.170000
Exact Mass
163.063329
InChI
InChI=1S/C9H9NO2/c1-12-9(11)6-5-8-4-2-3-7-10-8/h2-7H,1H3/b6-5+
InChIKey
CPRVUFHSLSLFOF-AATRIKPKSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.11
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
45.29
TPSA
39.19
LogP / Solubility
WLOGP
1.27
MLOGP
1.11
XLogP3
1.2
Consensus LogP
1.19
Log S (ESOL)
-1.89
Class (ESOL)
Soluble
Log S (Ali)
-1.81
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.01
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)
-2.82
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
