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 |
1250921-20-0 / 3-fluoro-2-(methylamino)benzoic acid
Basic Information
CAS
1250921-20-0
Multi CAS
No
Molecular Formula
C8H8FNO2
Molecular Weight
169.150000
Exact Mass
169.053907
SMILES
CNC1=C(C=CC=C1F)C(=O)O
InChI
InChI=1S/C8H8FNO2/c1-10-7-5(8(11)12)3-2-4-6(7)9/h2-4,10H,1H3,(H,11,12)
InChIKey
FWNQKUNYEZRNLQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
12
Aromatic heavy atom count
6
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
2
Molar refractivity
42.91
TPSA
49.33
LogP / Solubility
WLOGP
1.57
MLOGP
1.37
XLogP3
2.1
Consensus LogP
1.68
Log S (ESOL)
-2.11
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.08
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)
-2.64
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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