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: 0.1g, 0.25g, 1g, 5g
- 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.
1121613-69-1 / 2-fluoro-4-piperazin-1-ylbenzoic acid
2-Fluoro-4-piperazinobenzoic Acid | 2-FLUORO-4-(1-PIPERAZINYL)BENZOIC ACID | 2-Fluoro-4-(piperazin-1-yl)benzoic acid
Basic Information
CAS
1121613-69-1
Multi CAS
Yes
Molecular Formula
C11H13FN2O2
Molecular Weight
224.230000
Exact Mass
224.096106
SMILES
C1CN(CCN1)C2=CC(=C(C=C2)C(=O)O)F
InChI
InChI=1S/C11H13FN2O2/c12-10-7-8(1-2-9(10)11(15)16)14-5-3-13-4-6-14/h1-2,7,13H,3-6H2,(H,15,16)
InChIKey
JZTCFAZOXFQJEN-UHFFFAOYSA-N
Synonyms
2-Fluoro-4-piperazinobenzoic Acid
2-FLUORO-4-(1-PIPERAZINYL)BENZOIC ACID
2-Fluoro-4-(piperazin-1-yl)benzoic acid
2-fluoro-4-piperazin-1-ylbenzoic acid
MFCD11872787
Computed Properties
Structural Parameters
Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
58.44
TPSA
52.57
LogP / Solubility
WLOGP
0.93
MLOGP
0.82
XLogP3
-1.3
Consensus LogP
0.15
Log S (ESOL)
-1.96
Class (ESOL)
Soluble
Log S (Ali)
-2.07
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.13
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)
-3.43
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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