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: 25g
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 25g | ≥97% | 0 Out of Stock | Shanghai | Inquiry |
2486-80-8 / 4-amino-2-methoxybenzoic acid
Basic Information
CAS
2486-80-8
Multi CAS
No
Molecular Formula
C8H9NO3
Molecular Weight
167.160000
Exact Mass
167.058243
SMILES
COC1=C(C=CC(=C1)N)C(=O)O
InChI
InChI=1S/C8H9NO3/c1-12-7-4-5(9)2-3-6(7)8(10)11/h2-4H,9H2,1H3,(H,10,11)
InChIKey
OLJXRTRRJSMURJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
44.37
TPSA
72.55
LogP / Solubility
WLOGP
0.98
MLOGP
0.85
XLogP3
0.6
Consensus LogP
0.81
Log S (ESOL)
-1.73
Class (ESOL)
Soluble
Log S (Ali)
-1.64
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.8
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)
-3.05
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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- CAS RN: 97-50-7
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- Purity/Analytical method: >97.0%(GC)(T)
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