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CAS 1096829-46-7 5-Fluoro-2-(4-Methyl-1-piperazinyl)benzoic Acid molecular structure lightbox
CAS RN: 1096829-46-7

5-Fluoro-2-(4-Methyl-1-piperazinyl)benzoic Acid

  • Product code: SSC-011032
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 0.25g, 0.1g, 1g
  • Available purity: ≥96%
  • Inventory rows with stock: 1
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1096829-46-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
0.25g ≥96% 1 In Stock Beijing Inquiry
0.1g ≥96% 0 Out of Stock Hong Kong Inquiry
1g ≥96% 0 Out of Stock Hong Kong Inquiry

1096829-46-7 / 5-fluoro-2-(4-methylpiperazin-1-yl)benzoic acid

5-Fluoro-2-(4-methyl-1-piperazinyl)benzoic Acid | 5-FLUORO-2-(4-METHYLPIPERAZIN-1-YL)BENZOIC ACID | MFCD11639778

Standard CAS: 1096829-46-7 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1096829-46-7
Multi CAS
Yes
Molecular Formula
C12H15FN2O2
Molecular Weight
238.260000
Exact Mass
238.111756
SMILES
CN1CCN(CC1)C2=C(C=C(C=C2)F)C(=O)O
InChI
InChI=1S/C12H15FN2O2/c1-14-4-6-15(7-5-14)11-3-2-9(13)8-10(11)12(16)17/h2-3,8H,4-7H2,1H3,(H,16,17)
InChIKey
KBFDOPUFARGNDL-UHFFFAOYSA-N
Synonyms
5-Fluoro-2-(4-methyl-1-piperazinyl)benzoic Acid 5-FLUORO-2-(4-METHYLPIPERAZIN-1-YL)BENZOIC ACID MFCD11639778 AKOS005866796 AS-31916

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.07
TPSA
43.78

LogP / Solubility

WLOGP
1.28
MLOGP
1.13
XLogP3
-0.8
Consensus LogP
0.54
Log S (ESOL)
-2.25
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.43
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.51
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)
-3.27

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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