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CAS 175205-62-6 3-(CHLOROMETHYL)-5-(3-METHOXYPHENYL)-1,2,4-OXADIAZOLE molecular structure lightbox
CAS RN: 175205-62-6

3-(CHLOROMETHYL)-5-(3-METHOXYPHENYL)-1,2,4-OXADIAZOLE

  • Product code: SSC-076864
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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 175205-62-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

175205-62-6 / 3-(chloromethyl)-5-(3-methoxyphenyl)-1,2,4-oxadiazole

Standard CAS: 175205-62-6 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
175205-62-6
Multi CAS
No
Molecular Formula
C10H9ClN2O2
Molecular Weight
224.640000
Exact Mass
224.035255
SMILES
COC1=CC=CC(=C1)C2=NC(=NO2)CCl
InChI
InChI=1S/C10H9ClN2O2/c1-14-8-4-2-3-7(5-8)10-12-9(6-11)13-15-10/h2-5H,6H2,1H3
InChIKey
GSWMZQIUADKXLN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.2
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
55.84
TPSA
48.15

LogP / Solubility

WLOGP
2.48
MLOGP
2.19
XLogP3
2.2
Consensus LogP
2.29
Log S (ESOL)
-3.14
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.54
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.33

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)
Corrosive Irritant
Signal
Danger
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H318 (100%): Causes serious eye damage [Danger 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+P354+P338, P317, P319, P321, P330, P332+P317, P362+P364, P403+P233, P405, and P501

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