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CAS 1781044-00-5 2-bromoquinoline-6-carboxylic acid molecular structure lightbox
CAS RN: 1781044-00-5

2-bromoquinoline-6-carboxylic acid

Product Availability

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4 package records4 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250108 100mg In stock Shanghai Inquiry
Batchno.20260511 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
Batchno.20260228 1g In stock Shanghai Inquiry
Batchno.20250310 250mg In stock Shanghai Inquiry
  • Product code: SSC-078284
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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 1781044-00-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Hong Kong Inquiry

1781044-00-5 / 2-bromoquinoline-6-carboxylic acid

Standard CAS: 1781044-00-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1781044-00-5
Multi CAS
No
Molecular Formula
C10H6BrNO2
Molecular Weight
252.060000
Exact Mass
250.958190
SMILES
C1=CC2=C(C=CC(=N2)Br)C=C1C(=O)O
InChI
InChI=1S/C10H6BrNO2/c11-9-4-2-6-5-7(10(13)14)1-3-8(6)12-9/h1-5H,(H,13,14)
InChIKey
IPCCYCRPAKUXEA-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
10
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
1
Molar refractivity
56.4
TPSA
50.19

LogP / Solubility

WLOGP
2.7
MLOGP
2.38
XLogP3
2.7
Consensus LogP
2.59
Log S (ESOL)
-3.56
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.57
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.66
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)
-2.34

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
Yes
Synthetic Accessibility
1.5

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