![CAS 27383-91-1 methyl 5-methylbenzo[d]oxazole-2-carboxylate molecular structure](https://starshinechemical.com/wp-content/uploads/2023/05/27383-91-1.gif)
CAS RN: 27383-91-1
methyl 5-methylbenzo[d]oxazole-2-carboxylate
Product Availability
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4 package records4 with current stock1 grade group
- Product code: starshine_CAS27383-91-1
- Purity/Analytical Methods: >99.0%
27383-91-1 / methyl 5-methyl-1,3-benzoxazole-2-carboxylate
Basic Information
CAS
27383-91-1
Multi CAS
No
Molecular Formula
C10H9NO3
Molecular Weight
191.180000
Exact Mass
191.058243
SMILES
CC1=CC2=C(C=C1)OC(=N2)C(=O)OC
InChI
InChI=1S/C10H9NO3/c1-6-3-4-8-7(5-6)11-9(14-8)10(12)13-2/h3-5H,1-2H3
InChIKey
XHWXWKQFZDJTOE-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.2
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
50.09
TPSA
52.33
LogP / Solubility
WLOGP
1.92
MLOGP
1.69
XLogP3
2.3
Consensus LogP
1.97
Log S (ESOL)
-2.65
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.52
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.62
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)
-2.52
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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