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CAS 1750-78-3 5-(2-methylphenyl)-1,3,4-oxadiazol-2-amine molecular structure lightbox
CAS RN: 1750-78-3

5-(2-methylphenyl)-1,3,4-oxadiazol-2-amine

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Batchno.20250302 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1750-78-3
  • Purity/Analytical Methods: >99.0%
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1750-78-3 / 5-(2-methylphenyl)-1,3,4-oxadiazol-2-amine

Standard CAS: 1750-78-3 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1750-78-3
Multi CAS
No
Molecular Formula
C9H9N3O
Molecular Weight
175.190000
Exact Mass
175.074562
SMILES
CC1=CC=CC=C1C2=NN=C(O2)N
InChI
InChI=1S/C9H9N3O/c1-6-4-2-3-5-7(6)8-11-12-9(10)13-8/h2-5H,1H3,(H2,10,12)
InChIKey
FOBZVVKLLZAFGN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
1
Molar refractivity
48.88
TPSA
64.94

LogP / Solubility

WLOGP
1.63
MLOGP
1.43
XLogP3
1.4
Consensus LogP
1.49
Log S (ESOL)
-2.51
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.17
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.27
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.63

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
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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