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CAS 1092301-44-4 4-Bromo-3-methyl-isoxazole-5-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1092301-44-4

4-Bromo-3-methyl-isoxazole-5-carboxylic acid methyl ester

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3 package records3 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260125 100mg In stock Shanghai Inquiry
Batchno.20250724 1g In stock Shanghai Inquiry
Batchno.20251012 250mg In stock Shanghai Inquiry
  • Product code: starshine_CAS1092301-44-4
  • Purity/Analytical Methods: >99.0%
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1092301-44-4 / methyl 4-bromo-3-methyl-1,2-oxazole-5-carboxylate

Methyl 4-bromo-3-methylisoxazole-5-carboxylate | Methyl4-bromo-3-methylisoxazole-5-carboxylate | methyl 4-bromo-3-methyl-isoxazole-5-carboxylate

Standard CAS: 1092301-44-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
1092301-44-4
Multi CAS
No
Molecular Formula
C6H6BrNO3
Molecular Weight
220.020000
Exact Mass
218.953110
SMILES
CC1=NOC(=C1Br)C(=O)OC
InChI
InChI=1S/C6H6BrNO3/c1-3-4(7)5(11-8-3)6(9)10-2/h1-2H3
InChIKey
GKULKMLWCMYFDC-UHFFFAOYSA-N
Synonyms
Methyl 4-bromo-3-methylisoxazole-5-carboxylate Methyl4-bromo-3-methylisoxazole-5-carboxylate methyl 4-bromo-3-methyl-isoxazole-5-carboxylate methyl 4-bromo-3-methyl-1,2-oxazole-5-carboxylate MFCD11557137

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
40.28
TPSA
52.33

LogP / Solubility

WLOGP
1.53
MLOGP
1.35
XLogP3
1.6
Consensus LogP
1.49
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.47
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.48
Class (SILICOS-IT)
Moderately 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)
-2.97

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] 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
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, P403+P233, P405, and P501

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