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CAS 854015-45-5 5-Bromo-4-methyl-3-isoxazolemethanol molecular structure lightbox
CAS RN: 854015-45-5

5-Bromo-4-methyl-3-isoxazolemethanol

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4 package records0 with current stock1 grade group
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Batchno.20250723 100mg Out of stock Inquiry
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  • Product code: starshine_CAS854015-45-5
  • Purity/Analytical Methods: >99.0%
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854015-45-5 / (5-bromo-4-methyl-1,2-oxazol-3-yl)methanol

Standard CAS: 854015-45-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
854015-45-5
Multi CAS
No
Molecular Formula
BC5H6O2Rn
Molecular Weight
192.010000
Exact Mass
190.958190
InChI
InChI=1S/C5H6BrNO2/c1-3-4(2-8)7-9-5(3)6/h8H,2H2,1H3
InChIKey
JYIWTEKAQPMOSX-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Aromatic heavy atom count
5
Fraction Csp3
0.4
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
34.86
TPSA
46.26

LogP / Solubility

WLOGP
1.24
MLOGP
1.09
XLogP3
0.9
Consensus LogP
1.08
Log S (ESOL)
-2.16
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.03
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.06
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)
-3.01

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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