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CAS 1181458-05-8 [3-(Pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride molecular structure lightbox
CAS RN: 1181458-05-8

[3-(Pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride

  • Product code: SSC-017958
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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 1181458-05-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1181458-05-8 / (3-pyridin-4-yl-1,2,4-oxadiazol-5-yl)methanamine;dihydrochloride

[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride | (3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)methanamine dihydrochloride | RefChem:399744

Standard CAS: 1181458-05-8 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1181458-05-8
Multi CAS
No
Molecular Formula
C8H10Cl2N4O
Molecular Weight
249.090000
Exact Mass
248.023166
SMILES
C1=CN=CC=C1C2=NOC(=N2)CN.Cl.Cl
InChI
InChI=1S/C8H8N4O.2ClH/c9-5-7-11-8(12-13-7)6-1-3-10-4-2-6;;/h1-4H,5,9H2;2*1H
InChIKey
UBVNMUUCUBOZQO-UHFFFAOYSA-N
Synonyms
[3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl]methanamine dihydrochloride (3-(pyridin-4-yl)-1,2,4-oxadiazol-5-yl)methanamine dihydrochloride RefChem:399744 999-810-3 MFCD11858038

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
11
Fraction Csp3
0.12
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
59.92
TPSA
77.83

LogP / Solubility

WLOGP
1.43
MLOGP
1.27
XLogP3
1.43
Consensus LogP
1.38
Log S (ESOL)
-2.7
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.64
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.71
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)
-3.22

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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