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CAS 1873493-61-8 3-(4-Bromo-2-nitrophenoxy)oxetane molecular structure lightbox
CAS RN: 1873493-61-8

3-(4-Bromo-2-nitrophenoxy)oxetane

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250122 100mg / 250mg / 1g / 5g / 10g Out of stock 8-10 business days Inquiry
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1873493-61-8 / 3-(4-bromo-2-nitrophenoxy)oxetane

3-(4-BROMO-2-NITROPHENOXY)OXETANE | SCHEMBL29246340 | 3-(4-bromo-2-nitro-phenoxy)oxetane

Standard CAS: 1873493-61-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1873493-61-8
Multi CAS
No
Molecular Formula
BC9H8O4Rn
Molecular Weight
274.070000
Exact Mass
272.963670
SMILES
C1C(CO1)OC2=C(C=C(C=C2)Br)[N+](=O)[O-]
InChI
InChI=1S/C9H8BrNO4/c10-6-1-2-9(8(3-6)11(12)13)15-7-4-14-5-7/h1-3,7H,4-5H2
InChIKey
RJVPWMYNNBYHAT-UHFFFAOYSA-N
Synonyms
3-(4-BROMO-2-NITROPHENOXY)OXETANE SCHEMBL29246340 3-(4-bromo-2-nitro-phenoxy)oxetane F84668 F982937

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.33
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
56.03
TPSA
61.6

LogP / Solubility

WLOGP
2.13
MLOGP
1.89
XLogP3
2.1
Consensus LogP
2.04
Log S (ESOL)
-2.98
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.35
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.57
Class (SILICOS-IT)
Poorly 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)
-2.88

Drug-likeness / Medicinal Chemistry

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

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