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CAS 70146-78-0 2-(4-BROMO-BENZYL)-MALONIC ACID DIETHYL ESTER molecular structure lightbox
CAS RN: 70146-78-0

2-(4-BROMO-BENZYL)-MALONIC ACID DIETHYL ESTER

  • Product code: SSC-179965
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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: ＞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 70146-78-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Shenzhen Inquiry

70146-78-0 / diethyl 2-[(4-bromophenyl)methyl]propanedioate

Standard CAS: 70146-78-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
70146-78-0
Multi CAS
No
Molecular Formula
C14H17BRO4
Molecular Weight
329.190000
Exact Mass
328.031020
InChI
InChI=1S/C14H17BrO4/c1-3-18-13(16)12(14(17)19-4-2)9-10-5-7-11(15)8-6-10/h5-8,12H,3-4,9H2,1-2H3
InChIKey
XUINVWBCZQIJHR-UHFFFAOYSA-N

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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