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, 10g, 25g, 100g
- 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.
105596-63-2 / 2-methoxypyridine-4-carboxylic acid
2-methoxyisonicotinic acid | DTXSID40356139 | RefChem:262787
Basic Information
CAS
105596-63-2
Multi CAS
No
Molecular Formula
C7H7NO3
Molecular Weight
153.140000
Exact Mass
153.042593
SMILES
COC1=NC=CC(=C1)C(=O)O
InChI
InChI=1S/C7H7NO3/c1-11-6-4-5(7(9)10)2-3-8-6/h2-4H,1H3,(H,9,10)
InChIKey
DPNDWFVORIGXQO-UHFFFAOYSA-N
Synonyms
2-methoxyisonicotinic acid
DTXSID40356139
RefChem:262787
DTXCID10307198
624-051-9
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
37.75
TPSA
59.42
LogP / Solubility
WLOGP
0.79
MLOGP
0.69
XLogP3
0.9
Consensus LogP
0.79
Log S (ESOL)
-1.56
Class (ESOL)
Soluble
Log S (Ali)
-1.38
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.55
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)
-3.09
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
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317
