![CAS 2002458-84-4 Benzo[c][1,2,5]oxadiazole-4-carbonitrile molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2002458-84-4.png)
CAS RN: 2002458-84-4
Benzo[c][1,2,5]oxadiazole-4-carbonitrile
Product Availability
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4 package records2 with current stock1 grade group
- Product code: starshine_CAS2002458-84-4
- Purity/Analytical Methods: >99.0%
2002458-84-4 / 2,1,3-benzoxadiazole-4-carbonitrile
Basic Information
CAS
2002458-84-4
Multi CAS
No
Molecular Formula
C7H3N3O
Molecular Weight
145.120000
Exact Mass
145.027612
SMILES
C1=CC2=NON=C2C(=C1)C#N
InChI
InChI=1S/C7H3N3O/c8-4-5-2-1-3-6-7(5)10-11-9-6/h1-3H
InChIKey
QWEPUZNRFNUXQM-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
11
Aromatic heavy atom count
9
H-bond acceptors
4
Molar refractivity
36.52
TPSA
62.71
LogP / Solubility
WLOGP
1.09
MLOGP
0.96
XLogP3
0.9
Consensus LogP
0.98
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-1.54
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.51
Class (SILICOS-IT)
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)
-2.83
Drug-likeness / Medicinal Chemistry
Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
1.5
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![CAS 2003230-67-7 2-((2S,3S)-3-(tert-butyl)-4-(2,6-dimethoxyphenyl)-2,3-dihydrobenzo[d][1,3]oxaphosphol-2-yl)-6-methoxypyridine molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/2003230-67-7.png)
