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CAS 136-45-8 Dipropyl 2,5-Pyridinedicarboxylate molecular structure lightbox
CAS RN: 136-45-8

Dipropyl 2,5-Pyridinedicarboxylate

  • Product code: SSC-044614
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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: ≥98%
  • 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 136-45-8
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥98% 0 Out of Stock Beijing Inquiry

136-45-8 / dipropyl pyridine-2,5-dicarboxylate

Standard CAS: 136-45-8 Multi CAS: No
Basic Information Physical Properties Computed Properties Safety & Transport

Basic Information

CAS
136-45-8
Multi CAS
No
Molecular Formula
C13H17NO4
Molecular Weight
251.280000
Exact Mass
251.115758
SMILES
CCCOC(=O)C1=CN=C(C=C1)C(=O)OCCC
InChI
InChI=1S/C13H17NO4/c1-3-7-17-12(15)10-5-6-11(14-9-10)13(16)18-8-4-2/h5-6,9H,3-4,7-8H2,1-2H3
InChIKey
IITCWRFYJWUUPC-UHFFFAOYSA-N

Physical Properties

Melting Point
Liquid at room temperature
Boiling Point
BP: 150 °C at 1 mm Hg
Density
1.082 at 20 °C (technical product: 1.106-1.13 at 20 °C)
Physical Description
Dipropyl isocinchomeronate appears as a solid. Amber liquid; [Reference #1]
Appearance
Amber liquid
State
Solid
Storage Conditions
Keep container tightly closed in a dry and well-ventilated place. Containers which are opened must be carefully resealed and kept upright to prevent leakage. Storage class (TRGS 510): Combustible liquids.

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.46
Rotatable bonds
6
H-bond acceptors
5
Molar refractivity
65.38
TPSA
65.49

LogP / Solubility

WLOGP
2.22
MLOGP
1.96
XLogP3
2.7
Consensus LogP
2.29
Log S (ESOL)
-2.64
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.22
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.85
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.68

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)
Environmental Hazard
Signal
Warning
GHS Hazard Statements
H400 (83%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard] H400: Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]
Precautionary Statement Codes
P273, P391, and P501

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