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CAS 1380089-33-7 (4-BROMO-3-METHYLISOXAZOL-5-YL)METHYL ACETATE molecular structure lightbox
CAS RN: 1380089-33-7

(4-BROMO-3-METHYLISOXAZOL-5-YL)METHYL ACETATE

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5 package records0 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20260303 100mg Out of stock Inquiry
Batchno.20251010 10g Out of stock Inquiry
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Batchno.20250615 250mg Out of stock Inquiry
Batchno.20250710 5g Out of stock Inquiry
  • Product code: starshine_CAS1380089-33-7
  • Purity/Analytical Methods: >99.0%
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1380089-33-7 / (4-bromo-3-methyl-1,2-oxazol-5-yl)methyl acetate

Standard CAS: 1380089-33-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1380089-33-7
Multi CAS
No
Molecular Formula
C7H8BrNO3
Molecular Weight
234.050000
Exact Mass
232.968760
SMILES
CC1=NOC(=C1Br)COC(=O)C
InChI
InChI=1S/C7H8BrNO3/c1-4-7(8)6(12-9-4)3-11-5(2)10/h3H2,1-2H3
InChIKey
USGKSLUGKUUZSM-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.43
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
44.41
TPSA
52.33

LogP / Solubility

WLOGP
1.81
MLOGP
1.6
XLogP3
1.2
Consensus LogP
1.54
Log S (ESOL)
-2.61
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.79
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.92
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.86

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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