CAS RN: 49559-66-2
5-METHYL-BENZOOXAZOLE-2-CARBOXYLIC ACID
Product Availability
Choose a grade to view its available package options.
1 package records0 with current stock1 grade group
| Batch No. | Package | Availability | Inquiry |
|---|---|---|---|
| Batchno.20260531 | 100mg | Out of stock | Inquiry |
- Product code: starshine_CAS49559-66-2
- Purity/Analytical Methods: >99.0%
49559-66-2 / 5-methyl-1,3-benzoxazole-2-carboxylic acid
Basic Information
CAS
49559-66-2
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
InChI
InChI=1S/C9H7NO3/c1-5-2-3-7-6(4-5)10-8(13-7)9(11)12/h2-4H,1H3,(H,11,12)
InChIKey
XAQPBOKLRYZEMF-UHFFFAOYSA-N
Computed Properties
Structural Parameters
Heavy atom count
13
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
45.71
TPSA
63.33
LogP / Solubility
WLOGP
1.83
MLOGP
1.61
XLogP3
2
Consensus LogP
1.81
Log S (ESOL)
-2.54
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.34
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.45
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)
-2.5
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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