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
- 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.
| Pack Size | Recorded Purity | Available Qty | Ship From | Inquiry |
|---|---|---|---|---|
| 1g | ＞95% | 0 Out of Stock | Shanghai | Inquiry |
1876-15-9 / 3-acetylquinoline-4-carboxylic acid
Basic Information
CAS
1876-15-9
Multi CAS
No
Molecular Formula
C12H9NO3
Molecular Weight
215.200000
Exact Mass
215.058243
SMILES
CC(=O)C1=C(C2=CC=CC=C2N=C1)C(=O)O
InChI
InChI=1S/C12H9NO3/c1-7(14)9-6-13-10-5-3-2-4-8(10)11(9)12(15)16/h2-6H,1H3,(H,15,16)
InChIKey
QAATYLLDIDZHOJ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
10
Fraction Csp3
0.08
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.71
TPSA
67.26
LogP / Solubility
WLOGP
2.14
MLOGP
1.88
XLogP3
1.4
Consensus LogP
1.81
Log S (ESOL)
-2.85
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.87
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.07
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)
-2.52
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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