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CAS 1188158-52-2 3-(3-bromophenyl)-1,2-oxazol-5-ol molecular structure lightbox
CAS RN: 1188158-52-2

3-(3-bromophenyl)-1,2-oxazol-5-ol

  • Product code: SSC-018985
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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 1188158-52-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

1188158-52-2 / 3-(3-bromophenyl)-2H-1,2-oxazol-5-one

3-(3-Bromophenyl)-1,2-oxazol-5-ol | 3-(3-Bromophenyl)-5-hydroxyisoxazole | 3-(3-Bromophenyl)isoxazol-5-ol

Standard CAS: 1188158-52-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1188158-52-2
Multi CAS
No
Molecular Formula
C9H6BrNO2
Molecular Weight
240.050000
Exact Mass
238.958190
SMILES
C1=CC(=CC(=C1)Br)C2=CC(=O)ON2
InChI
InChI=1S/C9H6BrNO2/c10-7-3-1-2-6(4-7)8-5-9(12)13-11-8/h1-5,11H
InChIKey
HOMHJWVBGICUEB-UHFFFAOYSA-N
Synonyms
3-(3-Bromophenyl)-1,2-oxazol-5-ol 3-(3-Bromophenyl)-5-hydroxyisoxazole 3-(3-Bromophenyl)isoxazol-5-ol MFCD21334960 3-(3-bromophenyl)-2H-isoxazol-5-one

Computed Properties

Structural Parameters

Heavy atom count
13
Aromatic heavy atom count
11
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
52.46
TPSA
46

LogP / Solubility

WLOGP
2.4
MLOGP
2.11
XLogP3
2.6
Consensus LogP
2.37
Log S (ESOL)
-3.4
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.26
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.33
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)
-2.48

Drug-likeness / Medicinal Chemistry

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

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