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 |
263409-96-7 / 1-(4-fluorophenyl)-1,4-diazepane;dihydrochloride
Basic Information
CAS
263409-96-7
Multi CAS
No
Molecular Formula
C11H17Cl2FN2
Molecular Weight
267.170000
Exact Mass
266.075282
SMILES
C1CNCCN(C1)C2=CC=C(C=C2)F.Cl.Cl
InChI
InChI=1S/C11H15FN2.2ClH/c12-10-2-4-11(5-3-10)14-8-1-6-13-7-9-14;;/h2-5,13H,1,6-9H2;2*1H
InChIKey
VNHSMVFRBNWKDC-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.6
TPSA
15.27
LogP / Solubility
WLOGP
2.47
MLOGP
2.18
XLogP3
2.47
Consensus LogP
2.37
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.53
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5
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Buergerinin G
- CAS RN: 263764-83-6
- Product Code: starshine_CAS263764-83-6
- Purity/Analytical method: >99.0%
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