CAS RN: 1247813-37-1
5′-Fluoro-2-hydroxy-2′-methoxyacetophenone
- Product code: SSC-029001
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 | Shenzhen | Inquiry |
1247813-37-1 / 1-(5-fluoro-2-methoxyphenyl)-2-hydroxyethanone
Basic Information
CAS
1247813-37-1
Multi CAS
No
Molecular Formula
C9H9FO3
Molecular Weight
184.160000
Exact Mass
184.053572
SMILES
COC1=C(C=C(C=C1)F)C(=O)CO
InChI
InChI=1S/C9H9FO3/c1-13-9-3-2-6(10)4-7(9)8(12)5-11/h2-4,11H,5H2,1H3
InChIKey
AIGKKIWWBPJTBF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.37
TPSA
46.53
LogP / Solubility
WLOGP
1.01
MLOGP
0.89
XLogP3
1
Consensus LogP
0.97
Log S (ESOL)
-1.76
Class (ESOL)
Soluble
Log S (Ali)
-1.8
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.05
Class (SILICOS-IT)
Moderately 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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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