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CAS 76632-20-7 ISOXAZOLE, 3-(BROMOMETHYL)- molecular structure lightbox
CAS RN: 76632-20-7

ISOXAZOLE, 3-(BROMOMETHYL)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250504 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS76632-20-7
  • Purity/Analytical Methods: >99.0%
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76632-20-7 / 3-(bromomethyl)-1,2-oxazole

Standard CAS: 76632-20-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
76632-20-7
Multi CAS
No
Molecular Formula
BC4H4ORn
Molecular Weight
161.980000
Exact Mass
160.947630
InChI
InChI=1S/C4H4BrNO/c5-3-4-1-2-7-6-4/h1-2H,3H2
InChIKey
OHUCPYWPUWLNQI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
7
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
29.13
TPSA
26.03

LogP / Solubility

WLOGP
1.57
MLOGP
1.38
XLogP3
1
Consensus LogP
1.32
Log S (ESOL)
-2.3
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.02
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.14
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)
-2.59

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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