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CAS 122794-99-4 6-BROMO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 122794-99-4

6-BROMO-4-HYDROXYQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Product Availability

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5 package records5 with current stock1 grade group
Batch No.PackageAvailabilityInquiry
Batchno.20250616 100g In stock Inquiry
Batchno.20250124 10g In stock Inquiry
Batchno.20260507 1g In stock Inquiry
Batchno.20250328 25g In stock Inquiry
Batchno.20250118 5g In stock Inquiry
  • Product code: SSC-026284
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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: 25g
  • 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 122794-99-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
25g ≥95% 0 Out of Stock Shanghai Inquiry

122794-99-4 / ethyl 6-bromo-4-oxo-1H-quinoline-3-carboxylate

Standard CAS: 122794-99-4 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
122794-99-4
Multi CAS
No
Molecular Formula
C12H10BrNO3
Molecular Weight
296.120000
Exact Mass
294.984410
SMILES
CCOC(=O)C1=CNC2=C(C1=O)C=C(C=C2)Br
InChI
InChI=1S/C12H10BrNO3/c1-2-17-12(16)9-6-14-10-4-3-7(13)5-8(10)11(9)15/h3-6H,2H2,1H3,(H,14,15)
InChIKey
IVZIOBTVAJBBAS-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
10
Fraction Csp3
0.17
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
1
Molar refractivity
68.23
TPSA
59.16

LogP / Solubility

WLOGP
2.47
MLOGP
2.18
XLogP3
2.7
Consensus LogP
2.45
Log S (ESOL)
-3.53
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.77
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.87
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)
-2.77

Drug-likeness / Medicinal Chemistry

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

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H335 (100%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposure; Respiratory tract irritation] H412 (50%): Harmful to aquatic life with long lasting effects [Hazardous to the aquatic environment, long-term hazard]
Precautionary Statement Codes
P264+P265, P280, P305+P351+P338, and P337+P317 P261, P264, P264+P265, P270, P271, P273, 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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