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CAS 1046079-35-9 5-(Piperidin-4-yl)-1,3,4-oxadiazol-2(3H)-one hydrochloride molecular structure lightbox
CAS RN: 1046079-35-9

5-(Piperidin-4-yl)-1,3,4-oxadiazol-2(3H)-one hydrochloride

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260218 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1046079-35-9
  • Purity/Analytical Methods: >99.0%
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1046079-35-9 / 5-piperidin-4-yl-3H-1,3,4-oxadiazol-2-one;hydrochloride

5-(piperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride | RefChem:531525 | 821-300-5

Standard CAS: 1046079-35-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1046079-35-9
Multi CAS
No
Molecular Formula
C7H12ClN3O2
Molecular Weight
205.640000
Exact Mass
205.061804
SMILES
C1CNCCC1C2=NNC(=O)O2.Cl
InChI
InChI=1S/C7H11N3O2.ClH/c11-7-10-9-6(12-7)5-1-3-8-4-2-5;/h5,8H,1-4H2,(H,10,11);1H
InChIKey
XIYYNNHQVKXBLL-UHFFFAOYSA-N
Synonyms
5-(piperidin-4-yl)-2,3-dihydro-1,3,4-oxadiazol-2-one hydrochloride RefChem:531525 821-300-5 5-(Piperidin-4-yl)-1,3,4-oxadiazol-2(3H)-one hydrochloride MFCD11109594

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
49.22
TPSA
70.92

LogP / Solubility

WLOGP
0.25
MLOGP
0.22
XLogP3
0.25
Consensus LogP
0.24
Log S (ESOL)
-1.49
Class (ESOL)
Soluble
Log S (Ali)
-1.43
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.33
Class (SILICOS-IT)
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)
-3.8

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] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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