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: 5g
- 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 |
|---|---|---|---|---|
| 5g | ＞97% | 0 Out of Stock | Beijing | Inquiry |
1084801-91-1 / methyl 2-fluoro-5-hydroxybenzoate
Methyl 2-fluoro-5-hydroxybenzoate | MFCD12406843 | Methyl2-fluoro-5-hydroxybenzoate
Basic Information
CAS
1084801-91-1
Multi CAS
Yes
Molecular Formula
C8H7FO3
Molecular Weight
170.140000
Exact Mass
170.037922
SMILES
COC(=O)C1=C(C=CC(=C1)O)F
InChI
InChI=1S/C8H7FO3/c1-12-8(11)6-4-5(10)2-3-7(6)9/h2-4,10H,1H3
InChIKey
YAEWITNKCKZHNO-UHFFFAOYSA-N
Synonyms
Methyl 2-fluoro-5-hydroxybenzoate
MFCD12406843
Methyl2-fluoro-5-hydroxybenzoate
methyl 2-fluoro-5-hydroxy-benzoate
2-Fluoro-5-hydroxybenzoic acid methyl ester
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
39.4
TPSA
46.53
LogP / Solubility
WLOGP
1.32
MLOGP
1.16
XLogP3
1.5
Consensus LogP
1.33
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.91
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.98
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)
-2.82
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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