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CAS 212515-76-9 4-(3,5-Dimethylisoxazol-4-yl)benzoic acid molecular structure lightbox
CAS RN: 212515-76-9

4-(3,5-Dimethylisoxazol-4-yl)benzoic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250326 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS212515-76-9
  • Purity/Analytical Methods: >99.0%
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212515-76-9 / 4-(3,5-dimethyl-1,2-oxazol-4-yl)benzoic acid

Standard CAS: 212515-76-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
212515-76-9
Multi CAS
No
Molecular Formula
C12H11NO3
Molecular Weight
217.220000
Exact Mass
217.073893
SMILES
CC1=C(C(=NO1)C)C2=CC=C(C=C2)C(=O)O
InChI
InChI=1S/C12H11NO3/c1-7-11(8(2)16-13-7)9-3-5-10(6-4-9)12(14)15/h3-6H,1-2H3,(H,14,15)
InChIKey
GDLMOSFOLPYNIR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
58.37
TPSA
63.33

LogP / Solubility

WLOGP
2.66
MLOGP
2.34
XLogP3
2.3
Consensus LogP
2.43
Log S (ESOL)
-3.24
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.52
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)
-2.16

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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