CAS RN: 838856-88-5
Benzoic acid, 3-fluoro-5-hydroxy-4-methoxy-, methyl ester (9CI)
- Product code: SSC-191559
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: >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 |
|---|---|---|---|---|
| 1g | >97% | 0 Out of Stock | Shanghai | Inquiry |
838856-88-5 / methyl 3-fluoro-5-hydroxy-4-methoxybenzoate
Basic Information
CAS
838856-88-5
Multi CAS
Yes
Molecular Formula
C9FH9O4
Molecular Weight
200.160000
Exact Mass
200.048487
InChI
InChI=1S/C9H9FO4/c1-13-8-6(10)3-5(4-7(8)11)9(12)14-2/h3-4,11H,1-2H3
InChIKey
UNMSFZXTTMKBRY-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
6
Fraction Csp3
0.22
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
45.96
TPSA
55.76
LogP / Solubility
WLOGP
1.33
MLOGP
1.17
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.1
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.16
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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
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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