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CAS 1387560-71-5 Diethyl 2-(2-Bromo-4-pyridyl)malonate molecular structure lightbox
CAS RN: 1387560-71-5

Diethyl 2-(2-Bromo-4-pyridyl)malonate

  • Product code: SSC-048693
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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 1387560-71-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

1387560-71-5 / diethyl 2-(2-bromo-4-pyridinyl)propanedioate

Standard CAS: 1387560-71-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1387560-71-5
Multi CAS
No
Molecular Formula
C12H14BrNO4
Molecular Weight
316.150000
Exact Mass
315.010620
SMILES
CCOC(=O)C(C1=CC(=NC=C1)Br)C(=O)OCC
InChI
InChI=1S/C12H14BrNO4/c1-3-17-11(15)10(12(16)18-4-2)8-5-6-14-9(13)7-8/h5-7,10H,3-4H2,1-2H3
InChIKey
RIHUXTHFFOGHJT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
5
H-bond acceptors
5
Molar refractivity
67.94
TPSA
65.49

LogP / Solubility

WLOGP
2.05
MLOGP
1.82
XLogP3
2.5
Consensus LogP
2.12
Log S (ESOL)
-3.01
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.64
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.02
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.19

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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