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CAS 1186194-50-2 Propanedioic acid, 2-(3,5-dichlorophenyl)-, 1,3-diethyl ester molecular structure lightbox
CAS RN: 1186194-50-2

Propanedioic acid, 2-(3,5-dichlorophenyl)-, 1,3-diethyl ester

  • Product code: SSC-018472
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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: ＞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 1186194-50-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

1186194-50-2 / diethyl 2-(3,5-dichlorophenyl)propanedioate

Diethyl 2-(3,5-dichlorophenyl)malonate | Diethyl 3,5-dichlorophenyl malonate | 1,3-diethyl 2-(3,5-dichlorophenyl)propanedioate

Standard CAS: 1186194-50-2 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1186194-50-2
Multi CAS
Yes
Molecular Formula
C13H14Cl2O4
Molecular Weight
305.150000
Exact Mass
304.026914
SMILES
CCOC(=O)C(C1=CC(=CC(=C1)Cl)Cl)C(=O)OCC
InChI
InChI=1S/C13H14Cl2O4/c1-3-18-12(16)11(13(17)19-4-2)8-5-9(14)7-10(15)6-8/h5-7,11H,3-4H2,1-2H3
InChIKey
XMEBTNUDNVIYJG-UHFFFAOYSA-N
Synonyms
Diethyl 2-(3,5-dichlorophenyl)malonate Diethyl 3,5-dichlorophenyl malonate 1,3-diethyl 2-(3,5-dichlorophenyl)propanedioate MFCD09037803 diethyl 2-(3,5-dichlorophenyl)propanedioate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.38
Rotatable bonds
5
H-bond acceptors
4
Molar refractivity
72.47
TPSA
52.6

LogP / Solubility

WLOGP
3.2
MLOGP
2.83
XLogP3
3.8
Consensus LogP
3.28
Log S (ESOL)
-3.65
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.37
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.9
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)
-2.31

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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