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CAS 1123169-30-1 5-Bromo-benzo[d]isoxazole-3-carboxylic acid methyl ester molecular structure lightbox
CAS RN: 1123169-30-1

5-Bromo-benzo[d]isoxazole-3-carboxylic acid methyl ester

  • Product code: SSC-012763
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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 1123169-30-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1123169-30-1 / methyl 5-bromo-1,2-benzoxazole-3-carboxylate

Methyl 5-bromobenzo[d]isoxazole-3-carboxylate | METHYL 5-BROMO-1,2-BENZOXAZOLE-3-CARBOXYLATE | 5-Bromo-benzo[d]isoxazole-3-carboxylic acid methyl ester

Standard CAS: 1123169-30-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1123169-30-1
Multi CAS
No
Molecular Formula
C9H6BrNO3
Molecular Weight
256.050000
Exact Mass
254.953110
SMILES
COC(=O)C1=NOC2=C1C=C(C=C2)Br
InChI
InChI=1S/C9H6BrNO3/c1-13-9(12)8-6-4-5(10)2-3-7(6)14-11-8/h2-4H,1H3
InChIKey
WLVOSGRKENYNLY-UHFFFAOYSA-N
Synonyms
Methyl 5-bromobenzo[d]isoxazole-3-carboxylate METHYL 5-BROMO-1,2-BENZOXAZOLE-3-CARBOXYLATE 5-Bromo-benzo[d]isoxazole-3-carboxylic acid methyl ester MFCD11858442 SCHEMBL22518530

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.11
Rotatable bonds
1
H-bond acceptors
4
Molar refractivity
53.05
TPSA
52.33

LogP / Solubility

WLOGP
2.38
MLOGP
2.1
XLogP3
2.6
Consensus LogP
2.36
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.38
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.42
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)
-2.59

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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