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CAS 51076-95-0 Triethyl Orthochloroacetate molecular structure lightbox
CAS RN: 51076-95-0

Triethyl Orthochloroacetate

  • Product code: SSC-157864
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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: ＞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 51076-95-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Shenzhen Inquiry

51076-95-0 / 2-chloro-1,1,1-triethoxyethane

Standard CAS: 51076-95-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
51076-95-0
Multi CAS
No
Molecular Formula
C8H17CLO3
Molecular Weight
196.670000
Exact Mass
196.086622
InChI
InChI=1S/C8H17ClO3/c1-4-10-8(7-9,11-5-2)12-6-3/h4-7H2,1-3H3
InChIKey
URFKLQSFBXBOQU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Fraction Csp3
1
Rotatable bonds
7
H-bond acceptors
3
Molar refractivity
48.33
TPSA
27.69

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
1.6
Consensus LogP
1.78
Log S (ESOL)
-1.85
Class (ESOL)
Soluble
Log S (Ali)
-2.61
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.43
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)
-2.51

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
1.5

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