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CAS 234082-10-1 methyl 3-fluoro-4-(piperazin-1-yl)benzoate molecular structure lightbox
CAS RN: 234082-10-1

methyl 3-fluoro-4-(piperazin-1-yl)benzoate

  • Product code: SSC-113152
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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
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 234082-10-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

234082-10-1 / methyl 3-fluoro-4-piperazin-1-ylbenzoate

Standard CAS: 234082-10-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
234082-10-1
Multi CAS
No
Molecular Formula
C12H15FN2O2
Molecular Weight
238.260000
Exact Mass
238.111756
SMILES
COC(=O)C1=CC(=C(C=C1)N2CCNCC2)F
InChI
InChI=1S/C12H15FN2O2/c1-17-12(16)9-2-3-11(10(13)8-9)15-6-4-14-5-7-15/h2-3,8,14H,4-7H2,1H3
InChIKey
OOQVRLBVSZGEPA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
4
H-bond donors
1
Molar refractivity
62.82
TPSA
41.57

LogP / Solubility

WLOGP
1.02
MLOGP
0.9
XLogP3
1.3
Consensus LogP
1.07
Log S (ESOL)
-2.09
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.25
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.3
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)
-3.45

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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