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CAS 19376-57-9 4,4,4-Trichlorobutyric acid methyl ester molecular structure lightbox
CAS RN: 19376-57-9

4,4,4-Trichlorobutyric acid methyl ester

  • Product code: SSC-091543
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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, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • 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 19376-57-9
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 4 In Stock Beijing Inquiry
0.1g ≥95% 1 In Stock Beijing Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry

19376-57-9 / methyl 4,4,4-trichlorobutanoate

Standard CAS: 19376-57-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
19376-57-9
Multi CAS
No
Molecular Formula
C5H7Cl3O2
Molecular Weight
205.460000
Exact Mass
203.951163
SMILES
COC(=O)CCC(Cl)(Cl)Cl
InChI
InChI=1S/C5H7Cl3O2/c1-10-4(9)2-3-5(6,7)8/h2-3H2,1H3
InChIKey
OTEHQWOCCPLELJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Fraction Csp3
0.8
Rotatable bonds
2
H-bond acceptors
2
Molar refractivity
41.54
TPSA
26.3

LogP / Solubility

WLOGP
2.31
MLOGP
2.03
XLogP3
2.6
Consensus LogP
2.31
Log S (ESOL)
-2.44
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.91
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.15
Class (SILICOS-IT)
Poorly 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)
-2.33

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

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