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CAS 10557-74-1 3-BROMO-5-PHENYL-ISOXAZOLE molecular structure lightbox
CAS RN: 10557-74-1

3-BROMO-5-PHENYL-ISOXAZOLE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250112 250mg / 1g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS10557-74-1
  • Purity/Analytical Methods: >99.0%
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10557-74-1 / 3-bromo-5-phenyl-1,2-oxazole

3-bromo-5-phenyl-1,2-oxazole | DTXSID90315670 | RefChem:498986

Standard CAS: 10557-74-1 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
10557-74-1
Multi CAS
No
Molecular Formula
C9H6BrNO
Molecular Weight
224.050000
Exact Mass
222.963280
SMILES
C1=CC=C(C=C1)C2=CC(=NO2)Br
InChI
InChI=1S/C9H6BrNO/c10-9-6-8(12-11-9)7-4-2-1-3-5-7/h1-6H
InChIKey
SMWZGZIZOHNWBH-UHFFFAOYSA-N
Synonyms
3-bromo-5-phenyl-1,2-oxazole DTXSID90315670 RefChem:498986 DTXCID30266793 877-395-9

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
Molar refractivity
49.64
TPSA
26.03

LogP / Solubility

WLOGP
3.1
MLOGP
2.73
XLogP3
3.6
Consensus LogP
3.14
Log S (ESOL)
-3.8
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.81
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)
-1.88

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (100%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H332 (100%): Harmful if inhaled [Warning Acute toxicity, inhalation]
Precautionary Statement Codes
P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501

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