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CAS 478169-74-3 3-methylbenzo[d]isoxazole-5-carboxylic acid molecular structure lightbox
CAS RN: 478169-74-3

3-methylbenzo[d]isoxazole-5-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260526 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS478169-74-3
  • Purity/Analytical Methods: >99.0%
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478169-74-3 / 3-methyl-1,2-benzoxazole-5-carboxylic acid

Standard CAS: 478169-74-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
478169-74-3
Multi CAS
No
Molecular Formula
C9H7NO3
Molecular Weight
177.160000
Exact Mass
177.042593
InChI
InChI=1S/C9H7NO3/c1-5-7-4-6(9(11)12)2-3-8(7)13-10-5/h2-4H,1H3,(H,11,12)
InChIKey
QFCJSANSFSOSQM-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
1.6
Consensus LogP
1.68
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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