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CAS 135401-79-5 4-(tert-butoxycarbonyl)-5-Methylisoxazole-3-carboxylic acid molecular structure lightbox
CAS RN: 135401-79-5

4-(tert-butoxycarbonyl)-5-Methylisoxazole-3-carboxylic acid

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260621 100mg Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS135401-79-5
  • Purity/Analytical Methods: >99.0%
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135401-79-5 / 5-methyl-4-[(2-methylpropan-2-yl)oxycarbonyl]-1,2-oxazole-3-carboxylic acid

Standard CAS: 135401-79-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
135401-79-5
Multi CAS
No
Molecular Formula
C10H13NO5
Molecular Weight
227.210000
Exact Mass
227.079373
SMILES
CC1=C(C(=NO1)C(=O)O)C(=O)OC(C)(C)C
InChI
InChI=1S/C10H13NO5/c1-5-6(7(8(12)13)11-16-5)9(14)15-10(2,3)4/h1-4H3,(H,12,13)
InChIKey
BYNZWEDTUQSLIM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
5
Fraction Csp3
0.5
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
53.37
TPSA
89.63

LogP / Solubility

WLOGP
1.64
MLOGP
1.44
XLogP3
1.5
Consensus LogP
1.53
Log S (ESOL)
-2.38
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.6
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.94

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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