CAS RN: 13676-48-7
5-Amino-2-(3-aminophenyl)benzoxazole
Product Availability
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1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20250212 | 1g | Out of stock | Inquiry |
- Product code: starshine_CAS13676-48-7
- Purity/Analytical Methods: >99.0%
13676-48-7 / 2-(3-aminophenyl)-1,3-benzoxazol-5-amine
Basic Information
CAS
13676-48-7
Multi CAS
No
Molecular Formula
C13H11N3O
Molecular Weight
225.250000
Exact Mass
225.090212
SMILES
C1=CC(=CC(=C1)N)C2=NC3=C(O2)C=CC(=C3)N
InChI
InChI=1S/C13H11N3O/c14-9-3-1-2-8(6-9)13-16-11-7-10(15)4-5-12(11)17-13/h1-7H,14-15H2
InChIKey
IKSUMZCUHPMCQV-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
17
Aromatic heavy atom count
15
Rotatable bonds
1
H-bond acceptors
4
H-bond donors
2
Molar refractivity
68.27
TPSA
78.07
LogP / Solubility
WLOGP
2.66
MLOGP
2.34
XLogP3
2.1
Consensus LogP
2.37
Log S (ESOL)
-3.5
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.33
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.45
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)
-2.21
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
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