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CAS 159589-70-5 2-(4-METHYL-PIPERAZIN-1-YL)-BENZOIC ACID molecular structure lightbox
CAS RN: 159589-70-5

2-(4-METHYL-PIPERAZIN-1-YL)-BENZOIC ACID

  • Product code: SSC-067546
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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: 1g, 0.1g, 0.25g, 5g
  • Available purity: ≥97%
  • Inventory rows with stock: 4
  • 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 159589-70-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥97% 5 In Stock Shenzhen Inquiry
0.1g ≥97% 2 In Stock Beijing Inquiry
0.25g ≥97% 2 In Stock Shenzhen Inquiry
5g ≥97% 1 In Stock Hong Kong Inquiry

159589-70-5 / 2-(4-methylpiperazin-1-yl)benzoic acid

Standard CAS: 159589-70-5 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
159589-70-5
Multi CAS
No
Molecular Formula
C12H16N2O2
Molecular Weight
220.270000
Exact Mass
220.121178
SMILES
CN1CCN(CC1)C2=CC=CC=C2C(=O)O
InChI
InChI=1S/C12H16N2O2/c1-13-6-8-14(9-7-13)11-5-3-2-4-10(11)12(15)16/h2-5H,6-9H2,1H3,(H,15,16)
InChIKey
WKGFDTBUUBBWJZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
63.11
TPSA
43.78

LogP / Solubility

WLOGP
1.14
MLOGP
1
XLogP3
-0.9
Consensus LogP
0.41
Log S (ESOL)
-2.07
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.19
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.28
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)
-3.26

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Acute Toxic Irritant
Signal
Danger
GHS Hazard Statements
H301 (50%): Toxic if swallowed [Danger Acute toxicity, oral] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H311 (50%): Toxic in contact with skin [Danger Acute toxicity, dermal] H315 (50%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (50%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P261, P262, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P403+P233, P405, and P501

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