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CAS 175203-64-2 3-[(1-BENZYL-4-PIPERIDYL)OXY]PROPANENITRILE molecular structure lightbox
CAS RN: 175203-64-2

3-[(1-BENZYL-4-PIPERIDYL)OXY]PROPANENITRILE

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Batch No.PackageAvailabilityWarehouseLead TimeInquiry
Batchno.20251020 1g / 5g / 10g Confirm by inquiry Shanghai 3-5 business days Inquiry
  • Product code: starshine_CAS175203-64-2
  • Purity/Analytical Methods: >99.0%
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175203-64-2 / 3-(1-benzylpiperidin-4-yl)oxypropanenitrile

Standard CAS: 175203-64-2 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
175203-64-2
Multi CAS
No
Molecular Formula
C15H20N2O
Molecular Weight
244.330000
Exact Mass
244.157563
SMILES
C1CN(CCC1OCCC#N)CC2=CC=CC=C2
InChI
InChI=1S/C15H20N2O/c16-9-4-12-18-15-7-10-17(11-8-15)13-14-5-2-1-3-6-14/h1-3,5-6,15H,4,7-8,10-13H2
InChIKey
XTUAIKRVIJDPCZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.53
Rotatable bonds
5
H-bond acceptors
3
Molar refractivity
70.92
TPSA
36.26

LogP / Solubility

WLOGP
2.58
MLOGP
2.28
XLogP3
1.9
Consensus LogP
2.25
Log S (ESOL)
-2.9
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.43
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.99
Class (SILICOS-IT)
Poorly 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)
-2.38

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
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] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning 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+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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