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CAS 267883-53-4 Butanoic acid, 3-chloro-2-oxo-, methyl ester molecular structure lightbox
CAS RN: 267883-53-4

Butanoic acid, 3-chloro-2-oxo-, methyl ester

  • Product code: SSC-124966
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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: 5g
  • 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 267883-53-4
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ≥95% 0 Out of Stock Hong Kong Inquiry

267883-53-4 / methyl 3-chloro-2-oxobutanoate

Standard CAS: 267883-53-4 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
267883-53-4
Multi CAS
No
Molecular Formula
C5H7ClO3
Molecular Weight
150.560000
Exact Mass
150.008372
SMILES
CC(C(=O)C(=O)OC)Cl
InChI
InChI=1S/C5H7ClO3/c1-3(6)4(7)5(8)9-2/h3H,1-2H3
InChIKey
AAJSMPDVABPJTE-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.6
Rotatable bonds
2
H-bond acceptors
3
Molar refractivity
32.34
TPSA
43.37

LogP / Solubility

WLOGP
0.36
MLOGP
0.31
XLogP3
1
Consensus LogP
0.56
Log S (ESOL)
-0.87
Class (ESOL)
Very soluble
Log S (Ali)
-1.05
Class (Ali)
Soluble
Log S (SILICOS-IT)
-1.17
Class (SILICOS-IT)
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)
-3.39

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2

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