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CAS 19677-37-3 DIETHYL 4-CHLOROPHENYL MALONATE molecular structure lightbox
CAS RN: 19677-37-3

DIETHYL 4-CHLOROPHENYL MALONATE

  • Product code: SSC-092866
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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: 10g
  • 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 19677-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
10g ＞97% 0 Out of Stock Hong Kong Inquiry

19677-37-3 / diethyl 2-(4-chlorophenyl)propanedioate

Standard CAS: 19677-37-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19677-37-3
Multi CAS
No
Molecular Formula
C13H15ClO4
Molecular Weight
270.710000
Exact Mass
270.065887
SMILES
CCOC(=O)C(C1=CC=C(C=C1)Cl)C(=O)OCC
InChI
InChI=1S/C13H15ClO4/c1-3-17-12(15)11(13(16)18-4-2)9-5-7-10(14)8-6-9/h5-8,11H,3-4H2,1-2H3
InChIKey
PPESOPZGUSEQSO-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
67.46
TPSA
52.6

LogP / Solubility

WLOGP
2.55
MLOGP
2.25
XLogP3
3.2
Consensus LogP
2.67
Log S (ESOL)
-3.04
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.62
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.14
Class (SILICOS-IT)
Slightly 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)
-2.56

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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