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CAS 511230-72-1 6-BROMO-1,2,3,4-TETRAHYDRO-QUINOLINE-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 511230-72-1

6-BROMO-1,2,3,4-TETRAHYDRO-QUINOLINE-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-157913
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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: 5g
  • 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 511230-72-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Shenzhen Inquiry

511230-72-1 / methyl 6-bromo-1,2,3,4-tetrahydroquinoline-2-carboxylate

Standard CAS: 511230-72-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
511230-72-1
Multi CAS
No
Molecular Formula
C11H12BrNO2
Molecular Weight
270.120000
Exact Mass
269.005140
SMILES
COC(=O)C1CCC2=C(N1)C=CC(=C2)Br
InChI
InChI=1S/C11H12BrNO2/c1-15-11(14)10-4-2-7-6-8(12)3-5-9(7)13-10/h3,5-6,10,13H,2,4H2,1H3
InChIKey
AUAAQBWEOAMYGG-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.36
Rotatable bonds
1
H-bond acceptors
3
H-bond donors
1
Molar refractivity
61.89
TPSA
38.33

LogP / Solubility

WLOGP
2.35
MLOGP
2.08
XLogP3
2.9
Consensus LogP
2.44
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.47
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2

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