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CAS 368426-88-4 TERT-BUTYL (3-AMINOBENZO[D]ISOXAZOL-5-YL)METHYLCARBAMATE molecular structure lightbox
CAS RN: 368426-88-4

TERT-BUTYL (3-AMINOBENZO[D]ISOXAZOL-5-YL)METHYLCARBAMATE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260625 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS368426-88-4
  • Purity/Analytical Methods: >99.0%
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368426-88-4 / tert-butyl N-[(3-amino-1,2-benzoxazol-5-yl)methyl]carbamate

Standard CAS: 368426-88-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
368426-88-4
Multi CAS
No
Molecular Formula
C13H17N3O3
Molecular Weight
263.290000
Exact Mass
263.126991
InChI
InChI=1S/C13H17N3O3/c1-13(2,3)18-12(17)15-7-8-4-5-10-9(6-8)11(14)16-19-10/h4-6H,7H2,1-3H3,(H2,14,16)(H,15,17)
InChIKey
ZCIZHSBBBSRKEE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
9
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
2
Molar refractivity
71.5
TPSA
90.38

LogP / Solubility

WLOGP
2.43
MLOGP
2.15
XLogP3
1.9
Consensus LogP
2.16
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.48
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.63
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.6

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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