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: ＞97%
- 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 | ＞97% | 0 Out of Stock | Shanghai | Inquiry |
501-81-5 / 2-pyridin-3-ylacetic acid
Basic Information
CAS
501-81-5
Multi CAS
Yes
Molecular Formula
C7H7NO2
Molecular Weight
137.140000
Exact Mass
137.047678
InChI
InChI=1S/C7H7NO2/c9-7(10)4-6-2-1-3-8-5-6/h1-3,5H,4H2,(H,9,10)
InChIKey
WGNUNYPERJMVRM-UHFFFAOYSA-N
Physical Properties
Physical Description
Solid
State
Solid
Computed Properties
Structural Parameters
Heavy atom count
10
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
35.58
TPSA
50.19
LogP / Solubility
WLOGP
0.71
MLOGP
0.62
XLogP3
-0.1
Consensus LogP
0.41
Log S (ESOL)
-1.45
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.38
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 501-96-2
- Product Code: starshine_CAS501-96-2
- Purity/Analytical method: >99.0%
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