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CAS 1221278-57-4 5-Chloromethyl-3-cyclobutyl-[1,2,4]oxadiazole molecular structure lightbox
CAS RN: 1221278-57-4

5-Chloromethyl-3-cyclobutyl-[1,2,4]oxadiazole

  • Product code: SSC-025079
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1221278-57-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1221278-57-4 / 5-(chloromethyl)-3-cyclobutyl-1,2,4-oxadiazole

Standard CAS: 1221278-57-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1221278-57-4
Multi CAS
No
Molecular Formula
C7H9ClN2O
Molecular Weight
172.610000
Exact Mass
172.040341
SMILES
C1CC(C1)C2=NOC(=N2)CCl
InChI
InChI=1S/C7H9ClN2O/c8-4-6-9-7(10-11-6)5-2-1-3-5/h5H,1-4H2
InChIKey
BCCZZVBQASSARF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.71
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
40.45
TPSA
38.92

LogP / Solubility

WLOGP
2.08
MLOGP
1.82
XLogP3
1.7
Consensus LogP
1.87
Log S (ESOL)
-2.42
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.3

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
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] H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]
Precautionary Statement Codes
P260, P264, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P330, P363, P405, and P501

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