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CAS 181040-42-6 Benzoxazole, 6-(broMoMethyl)- molecular structure lightbox
CAS RN: 181040-42-6

Benzoxazole, 6-(broMoMethyl)-

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260201 100mg / 250mg / 1g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS181040-42-6
  • Purity/Analytical Methods: >99.0%
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181040-42-6 / 6-(bromomethyl)-1,3-benzoxazole

Standard CAS: 181040-42-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
181040-42-6
Multi CAS
No
Molecular Formula
C8H6BrNO
Molecular Weight
212.040000
Exact Mass
210.963280
SMILES
C1=CC2=C(C=C1CBr)OC=N2
InChI
InChI=1S/C8H6BrNO/c9-4-6-1-2-7-8(3-6)11-5-10-7/h1-3,5H,4H2
InChIKey
KVHCMIKTRDUASP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
9
Fraction Csp3
0.12
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
46.64
TPSA
26.03

LogP / Solubility

WLOGP
2.72
MLOGP
2.4
XLogP3
2.1
Consensus LogP
2.41
Log S (ESOL)
-3.41
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
Class (SILICOS-IT)
Poorly 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)
-2.08

Drug-likeness / Medicinal Chemistry

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

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