CAS RN: 1256037-25-8
2-(3-fluorophenyl)-5,6-dimethoxyquinolin-4(1H)-one
- Product code: SSC-030365
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 |
1256037-25-8 / 2-(3-fluorophenyl)-5,6-dimethoxy-1H-quinolin-4-one
Basic Information
CAS
1256037-25-8
Multi CAS
No
Molecular Formula
C17H14FNO3
Molecular Weight
299.300000
Exact Mass
299.095771
SMILES
COC1=C(C2=C(C=C1)NC(=CC2=O)C3=CC(=CC=C3)F)OC
InChI
InChI=1S/C17H14FNO3/c1-21-15-7-6-12-16(17(15)22-2)14(20)9-13(19-12)10-4-3-5-11(18)8-10/h3-9H,1-2H3,(H,19,20)
InChIKey
BMXNKNOACDCIFS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
22
Aromatic heavy atom count
16
Fraction Csp3
0.12
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
83.07
TPSA
51.32
LogP / Solubility
WLOGP
3.35
MLOGP
2.96
XLogP3
3.2
Consensus LogP
3.17
Log S (ESOL)
-4.15
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.43
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.75
Class (SILICOS-IT)
Slightly 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)
-2.17
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5
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