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CAS 21575-91-7 3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER molecular structure lightbox
CAS RN: 21575-91-7

3-(3-BROMO-PHENYL)-3-OXO-PROPIONIC ACID ETHYL ESTER

Product Availability

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260309 100mg / 250mg / 1g / 5g / 25g Confirm by inquiry Shanghai, Shandong Inquiry
  • Product code: SSC-103406
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 5g, 0.25g, 1g, 10g, 25g
  • Available purity: >97%
  • Inventory rows with stock: 5
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 21575-91-7
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g >97% 3 In Stock Shenzhen Inquiry
0.25g >97% 2 In Stock Shanghai Inquiry
1g >97% 2 In Stock Shanghai Inquiry
10g >97% 1 In Stock Hong Kong Inquiry
25g >97% 1 In Stock Shanghai Inquiry

21575-91-7 / ethyl 3-(3-bromophenyl)-3-oxopropanoate

Standard CAS: 21575-91-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21575-91-7
Multi CAS
No
Molecular Formula
C11H11BrO3
Molecular Weight
271.110000
Exact Mass
269.989160
SMILES
CCOC(=O)CC(=O)C1=CC(=CC=C1)Br
InChI
InChI=1S/C11H11BrO3/c1-2-15-11(14)7-10(13)8-4-3-5-9(12)6-8/h3-6H,2,7H2,1H3
InChIKey
JSVMCOQPWKQNGU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
6
Fraction Csp3
0.27
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
59.72
TPSA
43.37

LogP / Solubility

WLOGP
2.59
MLOGP
2.28
XLogP3
2.6
Consensus LogP
2.49
Log S (ESOL)
-3.18
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.65
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.05
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)
-2.54

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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