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CAS 88105-17-3 METHYL 3-CHLOROTHIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 88105-17-3

METHYL 3-CHLOROTHIOPHENE-2-CARBOXYLATE

  • Product code: SSC-198568
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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 88105-17-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

88105-17-3 / methyl 3-chlorothiophene-2-carboxylate

Standard CAS: 88105-17-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
88105-17-3
Multi CAS
No
Molecular Formula
C6H5CLO2S
Molecular Weight
176.620000
Exact Mass
175.969878
InChI
InChI=1S/C6H5ClO2S/c1-9-6(8)5-4(7)2-3-10-5/h2-3H,1H3
InChIKey
ZWKYYONTMGVPSP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
10
Aromatic heavy atom count
5
Fraction Csp3
0.17
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
40.67
TPSA
26.3

LogP / Solubility

WLOGP
2.19
MLOGP
1.92
XLogP3
2.4
Consensus LogP
2.17
Log S (ESOL)
-2.62
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.59
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.74
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)
-2.24

Drug-likeness / Medicinal Chemistry

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

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