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 | Beijing | Inquiry |
174891-02-2 / methyl 2-(6-amino-3-pyridinyl)acetate
Basic Information
CAS
174891-02-2
Multi CAS
No
Molecular Formula
C8H10N2O2
Molecular Weight
166.180000
Exact Mass
166.074228
SMILES
COC(=O)CC1=CN=C(C=C1)N
InChI
InChI=1S/C8H10N2O2/c1-12-8(11)4-6-2-3-7(9)10-5-6/h2-3,5H,4H2,1H3,(H2,9,10)
InChIKey
NCFUUDBLLXKPLZ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
44.37
TPSA
65.21
LogP / Solubility
WLOGP
0.38
MLOGP
0.33
XLogP3
0.3
Consensus LogP
0.34
Log S (ESOL)
-1.35
Class (ESOL)
Soluble
Log S (Ali)
-1.2
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.29
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)
-3.46
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
![CAS 174899-93-5 [C1MIm]TfAc molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/174899-93-5.gif)
