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, 5g
- 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.
887976-58-1 / 6-(3,4-dimethoxyphenyl)pyridine-3-carboxylic acid
Basic Information
CAS
887976-58-1
Multi CAS
No
Molecular Formula
C14H13NO4
Molecular Weight
259.260000
Exact Mass
259.084458
InChI
InChI=1S/C14H13NO4/c1-18-12-6-4-9(7-13(12)19-2)11-5-3-10(8-15-11)14(16)17/h3-8H,1-2H3,(H,16,17)
InChIKey
HXCROKINVGYOPV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
19
Aromatic heavy atom count
12
Fraction Csp3
0.14
Rotatable bonds
4
H-bond acceptors
4
H-bond donors
1
Molar refractivity
69.74
TPSA
68.65
LogP / Solubility
WLOGP
2.46
MLOGP
2.18
XLogP3
2
Consensus LogP
2.21
Log S (ESOL)
-3.2
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.46
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.55
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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