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CAS 182181-38-0 3-Fluoro-4-piperazinylbenzenecarbonitrile molecular structure lightbox
CAS RN: 182181-38-0

3-Fluoro-4-piperazinylbenzenecarbonitrile

  • Product code: SSC-083183
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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, 5g, 10g, 25g, 100g
  • Available purity: ≥95%
  • Inventory rows with stock: 5
  • 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 182181-38-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 5 In Stock Hong Kong Inquiry
5g ≥95% 5 In Stock Shenzhen Inquiry
10g ≥95% 5 In Stock Beijing Inquiry
25g ≥95% 5 In Stock Beijing Inquiry
100g ≥95% 2 In Stock Beijing Inquiry

182181-38-0 / 3-fluoro-4-piperazin-1-ylbenzonitrile

Standard CAS: 182181-38-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
182181-38-0
Multi CAS
No
Molecular Formula
C11H12FN3
Molecular Weight
205.230000
Exact Mass
205.101526
SMILES
C1CN(CCN1)C2=C(C=C(C=C2)C#N)F
InChI
InChI=1S/C11H12FN3/c12-10-7-9(8-13)1-2-11(10)15-5-3-14-4-6-15/h1-2,7,14H,3-6H2
InChIKey
VMOBEAUQUPPPON-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
56.2
TPSA
39.06

LogP / Solubility

WLOGP
1.11
MLOGP
0.97
XLogP3
1.2
Consensus LogP
1.09
Log S (ESOL)
-2.04
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.04
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.03
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)
-3.19

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)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement Codes
P264, P270, P301+P317, P330, and P501

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