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CAS 550998-56-6 METHYL 7-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE molecular structure lightbox
CAS RN: 550998-56-6

METHYL 7-CHLORO-1-BENZOTHIOPHENE-2-CARBOXYLATE

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260625 100mg / 250mg / 1g / 5g Out of stock 8-10 business days Inquiry
  • Product code: SSC-162941
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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: 1g
  • 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 550998-56-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

550998-56-6 / methyl 7-chloro-1-benzothiophene-2-carboxylate

Standard CAS: 550998-56-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
550998-56-6
Multi CAS
No
Molecular Formula
C10H7CLO2S
Molecular Weight
226.680000
Exact Mass
225.985528
InChI
InChI=1S/C10H7ClO2S/c1-13-10(12)8-5-6-3-2-4-7(11)9(6)14-8/h2-5H,1H3
InChIKey
KIMYWTAFZCIPNB-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
58.17
TPSA
26.3

LogP / Solubility

WLOGP
3.34
MLOGP
2.94
XLogP3
3.8
Consensus LogP
3.36
Log S (ESOL)
-3.76
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.83
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-4.03
Class (SILICOS-IT)
Slightly 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)
-1.73

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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