CAS RN: 214976-36-0
3-Chloro-5-Methoxyisonicotinic 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.20250106 | 50mg / 250mg | Out of stock | 8-10 business days | Inquiry |
- Product code: starshine_CAS214976-36-0
- Purity/Analytical Methods: >99.0%
214976-36-0 / 3-chloro-5-methoxypyridine-4-carboxylic acid
Basic Information
CAS
214976-36-0
Multi CAS
No
Molecular Formula
C7H6ClNO3
Molecular Weight
187.580000
Exact Mass
187.003621
SMILES
COC1=CN=CC(=C1C(=O)O)Cl
InChI
InChI=1S/C7H6ClNO3/c1-12-5-3-9-2-4(8)6(5)7(10)11/h2-3H,1H3,(H,10,11)
InChIKey
PAUHOSGGUVTDAE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
42.76
TPSA
59.42
LogP / Solubility
WLOGP
1.44
MLOGP
1.27
XLogP3
1
Consensus LogP
1.24
Log S (ESOL)
-2.15
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.32
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)
-2.84
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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