CAS RN: 14440-94-9
3-Propoxypyridine-2-carboxylic Acid
Product Availability
Choose a grade to view its available package options.
1 package records1 with current stock1 grade group
| Batch No. | Package | Availability | Warehouse | Lead Time | Inquiry |
|---|---|---|---|---|---|
| Batchno.20250328 | 100mg / 250mg / 1g | Confirm by inquiry | Shanghai | 8-10 business days | Inquiry |
- Product code: ICTP1195
- Purity/Analytical Methods: >98.0%(T)
14440-94-9 / 3-propoxypyridine-2-carboxylic acid
Basic Information
CAS
14440-94-9
Multi CAS
No
Molecular Formula
C9H11NO3
Molecular Weight
181.190000
Exact Mass
181.073893
SMILES
CCCOC1=C(N=CC=C1)C(=O)O
InChI
InChI=1S/C9H11NO3/c1-2-6-13-7-4-3-5-10-8(7)9(11)12/h3-5H,2,6H2,1H3,(H,11,12)
InChIKey
XJFABQUUYAJFFJ-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
46.98
TPSA
59.42
LogP / Solubility
WLOGP
1.57
MLOGP
1.38
XLogP3
1.6
Consensus LogP
1.52
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.18
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.71
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
Safety & Transport
Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364
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