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CAS 1053657-05-8 Methyl 5-(2-bromophenyl)isoxazole-3-carboxylate molecular structure lightbox
CAS RN: 1053657-05-8

Methyl 5-(2-bromophenyl)isoxazole-3-carboxylate

  • Product code: SSC-007121
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ≥95%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 1053657-05-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1053657-05-8 / methyl 5-(2-bromophenyl)-1,2-oxazole-3-carboxylate

METHYL 5-(2-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE | methyl 5-(2-bromophenyl)-1,2-oxazole-3-carboxylate | MFCD10568325

Standard CAS: 1053657-05-8 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1053657-05-8
Multi CAS
No
Molecular Formula
C11H8BrNO3
Molecular Weight
282.090000
Exact Mass
280.968760
SMILES
COC(=O)C1=NOC(=C1)C2=CC=CC=C2Br
InChI
InChI=1S/C11H8BrNO3/c1-15-11(14)9-6-10(16-13-9)7-4-2-3-5-8(7)12/h2-6H,1H3
InChIKey
CZIAHSKBAVGONL-UHFFFAOYSA-N
Synonyms
METHYL 5-(2-BROMOPHENYL)ISOXAZOLE-3-CARBOXYLATE methyl 5-(2-bromophenyl)-1,2-oxazole-3-carboxylate MFCD10568325 DTXSID301245210 AKOS026679544

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Fraction Csp3
0.09
Rotatable bonds
2
H-bond acceptors
4
Molar refractivity
60.98
TPSA
52.33

LogP / Solubility

WLOGP
2.89
MLOGP
2.55
XLogP3
2.9
Consensus LogP
2.78
Log S (ESOL)
-3.79
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.96
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.13
Class (SILICOS-IT)
Slightly 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)
-2.39

Drug-likeness / Medicinal Chemistry

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

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