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 | Hong Kong | Inquiry |
1203798-80-4 / 3-(3-fluorophenyl)azetidine
3-(3-Fluorophenyl)azetidine | MFCD20528820 | SCHEMBL20757695
Basic Information
CAS
1203798-80-4
Multi CAS
No
Molecular Formula
C9H10FN
Molecular Weight
151.180000
Exact Mass
151.079727
SMILES
C1C(CN1)C2=CC(=CC=C2)F
InChI
InChI=1S/C9H10FN/c10-9-3-1-2-7(4-9)8-5-11-6-8/h1-4,8,11H,5-6H2
InChIKey
ZXSOUXUQIJCRTE-UHFFFAOYSA-N
Synonyms
3-(3-Fluorophenyl)azetidine
MFCD20528820
SCHEMBL20757695
SCHEMBL30607048
DTXSID70716929
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
1
H-bond donors
1
Molar refractivity
42.01
TPSA
12.03
LogP / Solubility
WLOGP
1.51
MLOGP
1.33
XLogP3
1.4
Consensus LogP
1.41
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.89
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.02
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)
-2.57
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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