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CAS 1060816-14-9 Oxazole, 2-broMo-4-(trifluoroMethyl)- molecular structure lightbox
CAS RN: 1060816-14-9

Oxazole, 2-broMo-4-(trifluoroMethyl)-

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Batchno.20250202 100mg / 250mg / 500mg Out of stock 1 business days Inquiry
  • Product code: starshine_CAS1060816-14-9
  • Purity/Analytical Methods: >99.0%
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1060816-14-9 / 2-bromo-4-(trifluoromethyl)-1,3-oxazole

2-BROMO-4-(TRIFLUOROMETHYL)-1,3-OXAZOLE | RefChem:466463 | 830-850-5

Standard CAS: 1060816-14-9 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1060816-14-9
Multi CAS
No
Molecular Formula
C4HBrF3NO
Molecular Weight
215.960000
Exact Mass
214.919360
SMILES
C1=C(N=C(O1)Br)C(F)(F)F
InChI
InChI=1S/C4HBrF3NO/c5-3-9-2(1-10-3)4(6,7)8/h1H
InChIKey
GOJLDYZMFAQWAN-UHFFFAOYSA-N
Synonyms
2-BROMO-4-(TRIFLUOROMETHYL)-1,3-OXAZOLE RefChem:466463 830-850-5 2-BROMO-4-(TRIFLUOROMETHYL)OXAZOLE MFCD13189381

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.25
H-bond acceptors
2
Molar refractivity
29.2
TPSA
26.03

LogP / Solubility

WLOGP
2.46
MLOGP
2.16
XLogP3
2.3
Consensus LogP
2.31
Log S (ESOL)
-3.1
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.1
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.1
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)
-2.29

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (50%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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