![CAS 2006277-40-1 2-[4-(4-Chloro-2-fluorophenyl)-1-piperazinyl]aniline molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2006277-40-1.png)
CAS RN: 2006277-40-1
2-[4-(4-Chloro-2-fluorophenyl)-1-piperazinyl]aniline
- Product code: SSC-094490
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: 0.1g, 0.25g, 1g, 5g
- Available purity: ≥97%
- Inventory rows with stock: 4
- Bulk packaging: confirmed by inquiry
Available Pack Sizes & Stock
Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.
2006277-40-1 / 2-[4-(4-chloro-2-fluorophenyl)piperazin-1-yl]aniline
Basic Information
CAS
2006277-40-1
Multi CAS
No
Molecular Formula
C16H17ClFN3
Molecular Weight
305.780000
Exact Mass
305.109503
SMILES
C1CN(CCN1C2=C(C=C(C=C2)Cl)F)C3=CC=CC=C3N
InChI
InChI=1S/C16H17ClFN3/c17-12-5-6-15(13(18)11-12)20-7-9-21(10-8-20)16-4-2-1-3-14(16)19/h1-6,11H,7-10,19H2
InChIKey
BRSJONNPBUTWJQ-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
21
Aromatic heavy atom count
12
Fraction Csp3
0.25
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
86.69
TPSA
32.5
LogP / Solubility
WLOGP
3.39
MLOGP
2.99
XLogP3
3.7
Consensus LogP
3.36
Log S (ESOL)
-4.16
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.51
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.7
Class (SILICOS-IT)
Slightly soluble
ADME
GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.18
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
2.5
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