CAS RN: 1121613-63-5
1-(2,6-Difluoro-4-methoxyphenyl)piperazine
- Product code: SSC-012641
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 |
1121613-63-5 / 1-(2,6-difluoro-4-methoxyphenyl)piperazine
1-(2,6-Difluoro-4-methoxyphenyl)piperazine | 1-(2,6-Difluoro-4-methoxyphenyl)-piperazine | SCHEMBL14922725
Basic Information
CAS
1121613-63-5
Multi CAS
No
Molecular Formula
C11H14F2N2O
Molecular Weight
228.240000
Exact Mass
228.107419
SMILES
COC1=CC(=C(C(=C1)F)N2CCNCC2)F
InChI
InChI=1S/C11H14F2N2O/c1-16-8-6-9(12)11(10(13)7-8)15-4-2-14-3-5-15/h6-7,14H,2-5H2,1H3
InChIKey
MASUSJBXXWCKAQ-UHFFFAOYSA-N
Synonyms
1-(2,6-Difluoro-4-methoxyphenyl)piperazine
1-(2,6-Difluoro-4-methoxyphenyl)-piperazine
SCHEMBL14922725
MFCD11872757
FD177573
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.45
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
57.99
TPSA
24.5
LogP / Solubility
WLOGP
1.38
MLOGP
1.22
XLogP3
1.6
Consensus LogP
1.4
Log S (ESOL)
-2.27
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.53
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)
-3.13
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5
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