CAS RN: 139745-96-3
3-methoxy-2-Pyridinepropanoic acid
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.20250124 | 100mg / 250mg / 1g | Out of stock | 5-7 business days | Inquiry |
- Product code: starshine_CAS139745-96-3
- Purity/Analytical Methods: >99.0%
139745-96-3 / 3-(3-methoxy-2-pyridinyl)propanoic acid
Basic Information
CAS
139745-96-3
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
COC1=C(N=CC=C1)CCC(=O)O
InChI
InChI=1S/C9H11NO3/c1-13-8-3-2-6-10-7(8)4-5-9(11)12/h2-3,6H,4-5H2,1H3,(H,11,12)
InChIKey
YTGHQTCQVYPJID-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
1
Molar refractivity
46.75
TPSA
59.42
LogP / Solubility
WLOGP
1.11
MLOGP
0.97
XLogP3
0.6
Consensus LogP
0.89
Log S (ESOL)
-1.74
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.24
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)
-3.04
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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