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CAS 107558-73-6 diethyl 2-(3-broMobenzyl)Malonate molecular structure lightbox
CAS RN: 107558-73-6

diethyl 2-(3-broMobenzyl)Malonate

  • Product code: SSC-009082
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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 107558-73-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞95% 0 Out of Stock Hong Kong Inquiry

107558-73-6 / diethyl 2-[(3-bromophenyl)methyl]propanedioate

Diethyl (3-bromobenzyl)malonate | DTXSID60453619 | RefChem:337652

Standard CAS: 107558-73-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
107558-73-6
Multi CAS
No
Molecular Formula
C14H17BrO4
Molecular Weight
329.190000
Exact Mass
328.031020
SMILES
CCOC(=O)C(CC1=CC(=CC=C1)Br)C(=O)OCC
InChI
InChI=1S/C14H17BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-6-5-7-11(15)8-10/h5-8,12H,3-4,9H2,1-2H3
InChIKey
RHFBUOOSCRTDLX-UHFFFAOYSA-N
Synonyms
Diethyl (3-bromobenzyl)malonate DTXSID60453619 RefChem:337652 DTXCID50404438 diethyl 2-(3-bromobenzyl)malonate

Computed Properties

Structural Parameters

Heavy atom count
19
Aromatic heavy atom count
6
Fraction Csp3
0.43
Rotatable bonds
6
H-bond acceptors
4
Molar refractivity
74.6
TPSA
52.6

LogP / Solubility

WLOGP
2.73
MLOGP
2.42
XLogP3
3.5
Consensus LogP
2.88
Log S (ESOL)
-3.44
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.23
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.79
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)
-2.79

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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