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CAS 21521-03-9 5-[(2-Naphthyloxy)methyl]-1,3,4-oxadiazol-2-amine molecular structure lightbox
CAS RN: 21521-03-9

5-[(2-Naphthyloxy)methyl]-1,3,4-oxadiazol-2-amine

CAS 21521-03-9, known as 5-[(2-Naphthyloxy)methyl]-1,3,4-oxadiazol-2-amine, is a chemical compound with a molecular formula of C13H11N3O2. Starshine Chemical supplies premium 21521-03-9 directly from stock, offering flexible packaging sizes and various purity grades (e.g., ≥95%) to meet your exact R&D and manufacturing needs.

  • Product code: starshine_CAS21521-03-9
  • Purity/Analytical Methods: >99.0%
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21521-03-9 / 5-(naphthalen-2-yloxymethyl)-1,3,4-oxadiazol-2-amine

Standard CAS: 21521-03-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21521-03-9
Multi CAS
No
Molecular Formula
C13H11N3O2
Molecular Weight
241.240000
Exact Mass
241.085127
SMILES
C1=CC=C2C=C(C=CC2=C1)OCC3=NN=C(O3)N
InChI
InChI=1S/C13H11N3O2/c14-13-16-15-12(18-13)8-17-11-6-5-9-3-1-2-4-10(9)7-11/h1-7H,8H2,(H2,14,16)
InChIKey
YGPJWTMEQOEURZ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
15
Fraction Csp3
0.08
Rotatable bonds
3
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.99
TPSA
74.17

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.2
Consensus LogP
2.23
Log S (ESOL)
-3.26
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
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)
-2.5

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5

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