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CAS 220180-55-2 4-FLUORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER molecular structure lightbox
CAS RN: 220180-55-2

4-FLUORO-BENZO[B]THIOPHENE-2-CARBOXYLIC ACID METHYL ESTER

  • Product code: SSC-105904
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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 220180-55-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
5g ＞97% 0 Out of Stock Beijing Inquiry

220180-55-2 / methyl 4-fluoro-1-benzothiophene-2-carboxylate

Standard CAS: 220180-55-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
220180-55-2
Multi CAS
No
Molecular Formula
C10H7FO2S
Molecular Weight
210.230000
Exact Mass
210.015079
SMILES
COC(=O)C1=CC2=C(C=CC=C2S1)F
InChI
InChI=1S/C10H7FO2S/c1-13-10(12)9-5-6-7(11)3-2-4-8(6)14-9/h2-5H,1H3
InChIKey
SPZLAMSTAIFDBN-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
53.12
TPSA
26.3

LogP / Solubility

WLOGP
2.83
MLOGP
2.49
XLogP3
3.2
Consensus LogP
2.84
Log S (ESOL)
-3.33
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.32
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.49
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2

Drug-likeness / Medicinal Chemistry

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

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