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CAS 205114-17-6 methyl 3-bromoquinoline-6-carboxylate molecular structure lightbox
CAS RN: 205114-17-6

methyl 3-bromoquinoline-6-carboxylate

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260616 1g In stock Shanghai Inquiry
  • Product code: SSC-096511
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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: ＞97%
  • 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 205114-17-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Hong Kong Inquiry

205114-17-6 / methyl 3-bromoquinoline-6-carboxylate

Standard CAS: 205114-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
205114-17-6
Multi CAS
No
Molecular Formula
C11H8BrNO2
Molecular Weight
266.090000
Exact Mass
264.973840
SMILES
COC(=O)C1=CC2=CC(=CN=C2C=C1)Br
InChI
InChI=1S/C11H8BrNO2/c1-15-11(14)7-2-3-10-8(4-7)5-9(12)6-13-10/h2-6H,1H3
InChIKey
IQKJYNVCQVDCOU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
10
Fraction Csp3
0.09
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
60.78
TPSA
39.19

LogP / Solubility

WLOGP
2.78
MLOGP
2.46
XLogP3
2.7
Consensus LogP
2.65
Log S (ESOL)
-3.67
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.75
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.82
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)
-2.37

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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