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CAS 117132-90-8 3-phenyl-1-(piperazin-1-yl)propan-1-one molecular structure lightbox
CAS RN: 117132-90-8

3-phenyl-1-(piperazin-1-yl)propan-1-one

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Batchno.20250420 250mg Out of stock 15 business days Inquiry
  • Product code: starshine_CAS117132-90-8
  • Purity/Analytical Methods: >99.0%
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117132-90-8 / 3-phenyl-1-piperazin-1-ylpropan-1-one

3-phenyl-1-(piperazin-1-yl)propan-1-one | RefChem:504817 | 960-447-0

Standard CAS: 117132-90-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
117132-90-8
Multi CAS
No
Molecular Formula
C13H18N2O
Molecular Weight
218.290000
Exact Mass
218.141913
SMILES
C1CN(CCN1)C(=O)CCC2=CC=CC=C2
InChI
InChI=1S/C13H18N2O/c16-13(15-10-8-14-9-11-15)7-6-12-4-2-1-3-5-12/h1-5,14H,6-11H2
InChIKey
VBXKDEVTVQJYTD-UHFFFAOYSA-N
Synonyms
3-phenyl-1-(piperazin-1-yl)propan-1-one RefChem:504817 960-447-0 3-phenyl-1-piperazin-1-ylpropan-1-one MFCD08442819

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
64.21
TPSA
32.34

LogP / Solubility

WLOGP
1.05
MLOGP
0.93
XLogP3
1
Consensus LogP
0.99
Log S (ESOL)
-1.94
Class (ESOL)
Soluble
Log S (Ali)
-2.11
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.31
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)
-3.31

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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