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CAS 21211-20-1 METHYL 3-CHLORO-6-FLUOROBENZO(B)THIOPHE& molecular structure lightbox
CAS RN: 21211-20-1

METHYL 3-CHLORO-6-FLUOROBENZO(B)THIOPHE&

Product Availability

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250320 250mg Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS21211-20-1
  • Purity/Analytical Methods: >99.0%
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21211-20-1 / methyl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate

Standard CAS: 21211-20-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21211-20-1
Multi CAS
No
Molecular Formula
C10H6ClFO2S
Molecular Weight
244.670000
Exact Mass
243.976107
SMILES
COC(=O)C1=C(C2=C(S1)C=C(C=C2)F)Cl
InChI
InChI=1S/C10H6ClFO2S/c1-14-10(13)9-8(11)6-3-2-5(12)4-7(6)15-9/h2-4H,1H3
InChIKey
GBCJKOYCWCNSAF-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
15
Aromatic heavy atom count
9
Fraction Csp3
0.1
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
58.13
TPSA
26.3

LogP / Solubility

WLOGP
3.48
MLOGP
3.07
XLogP3
3.9
Consensus LogP
3.48
Log S (ESOL)
-3.93
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.08
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.26
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)
-1.74

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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