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Verified Factory Data
Supply Overview & Packaging Options
Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.
- Pack sizes on record: 0.1g, 0.25g, 1g, 5g
- Available purity: >95%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
1366234-03-8 / 6-fluoro-1,3-benzodioxol-5-amine
Basic Information
CAS
1366234-03-8
Multi CAS
No
Molecular Formula
C7H6FNO2
Molecular Weight
155.130000
Exact Mass
155.038257
SMILES
C1OC2=C(O1)C=C(C(=C2)N)F
InChI
InChI=1S/C7H6FNO2/c8-4-1-6-7(2-5(4)9)11-3-10-6/h1-2H,3,9H2
InChIKey
BGTDUEVUUXOUIS-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.14
H-bond acceptors
3
H-bond donors
1
Molar refractivity
36.94
TPSA
44.48
LogP / Solubility
WLOGP
1.14
MLOGP
0.99
XLogP3
1.2
Consensus LogP
1.11
Log S (ESOL)
-1.92
Class (ESOL)
Soluble
Log S (Ali)
-1.65
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.61
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)
-2.86
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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