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CAS 13176-46-0 Ethyl 4-bromoacetoacetate molecular structure lightbox
CAS RN: 13176-46-0

Ethyl 4-bromoacetoacetate

  • Product code: SSC-038890
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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: 1g, 5g, 10g, 25g, 100g, 500g
  • Available purity: Tech. 90%
  • Inventory rows with stock: 6
  • 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 13176-46-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g Tech. 90% 5 In Stock Hong Kong Inquiry
5g Tech. 90% 5 In Stock Hong Kong Inquiry
10g Tech. 90% 5 In Stock Hong Kong Inquiry
25g Tech. 90% 5 In Stock Hong Kong Inquiry
100g Tech. 90% 5 In Stock Beijing Inquiry
500g Tech. 90% 2 In Stock Hong Kong Inquiry

13176-46-0 / ethyl 4-bromo-3-oxobutanoate

Standard CAS: 13176-46-0 Multi CAS: No
Basic Information Computed Properties Safety & Transport

Basic Information

CAS
13176-46-0
Multi CAS
No
Molecular Formula
C6H9BrO3
Molecular Weight
209.040000
Exact Mass
207.973510
SMILES
CCOC(=O)CC(=O)CBr
InChI
InChI=1S/C6H9BrO3/c1-2-10-6(9)3-5(8)4-7/h2-4H2,1H3
InChIKey
MGDWUTQKXCZNAJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.67
Rotatable bonds
4
H-bond acceptors
3
Molar refractivity
40.05
TPSA
43.37

LogP / Solubility

WLOGP
0.9
MLOGP
0.8
XLogP3
1
Consensus LogP
0.9
Log S (ESOL)
-1.44
Class (ESOL)
Soluble
Log S (Ali)
-1.93
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.25
Class (SILICOS-IT)
Moderately 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)
-3.35

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

Safety & Transport

Pictogram(s)
Irritant
Signal
Warning
GHS Hazard Statements
H227 (50%): Combustible liquid [Warning Flammable liquids] H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral] H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]
Precautionary Statement Codes
P210, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403, P403+P233, P405, and P501

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