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CAS 1391739-99-3 Oxazole, 5-broMo-2-(2-Methylphenyl)- molecular structure lightbox
CAS RN: 1391739-99-3

Oxazole, 5-broMo-2-(2-Methylphenyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260205 100mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS1391739-99-3
  • Purity/Analytical Methods: >99.0%
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1391739-99-3 / 5-bromo-2-(2-methylphenyl)-1,3-oxazole

Standard CAS: 1391739-99-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1391739-99-3
Multi CAS
No
Molecular Formula
C10H8BrNO
Molecular Weight
238.080000
Exact Mass
236.978930
SMILES
CC1=CC=CC=C1C2=NC=C(O2)Br
InChI
InChI=1S/C10H8BrNO/c1-7-4-2-3-5-8(7)10-12-6-9(11)13-10/h2-6H,1H3
InChIKey
YYFOKLYPAPYYJL-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
54.38
TPSA
26.03

LogP / Solubility

WLOGP
3.41
MLOGP
3.01
XLogP3
3.4
Consensus LogP
3.27
Log S (ESOL)
-4.03
Class (ESOL)
Slightly soluble
Log S (Ali)
-3.98
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.16
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.75

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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