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CAS 1184917-64-3 3-Amino-5-(3-fluorophenyl)thiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 1184917-64-3

3-Amino-5-(3-fluorophenyl)thiophene-2-carboxylic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250804 100mg / 250mg Out of stock 5-7 business days Inquiry
  • Product code: LINA900653
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1184917-64-3 / 3-amino-5-(3-fluorophenyl)thiophene-2-carboxylic acid

3-amino-5-(3-fluorophenyl)thiophene-2-carboxylic acid | MFCD12405898 | AKOS015919138

Standard CAS: 1184917-64-3 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1184917-64-3
Multi CAS
No
Molecular Formula
C11H8FNO2S
Molecular Weight
237.250000
Exact Mass
237.025978
SMILES
C1=CC(=CC(=C1)F)C2=CC(=C(S2)C(=O)O)N
InChI
InChI=1S/C11H8FNO2S/c12-7-3-1-2-6(4-7)9-5-8(13)10(16-9)11(14)15/h1-5H,13H2,(H,14,15)
InChIKey
GITCHLVBEMEQSQ-UHFFFAOYSA-N
Synonyms
3-amino-5-(3-fluorophenyl)thiophene-2-carboxylic acid MFCD12405898 AKOS015919138 BS-14449 CS-0161144

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
11
Rotatable bonds
2
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.08
TPSA
63.32

LogP / Solubility

WLOGP
2.83
MLOGP
2.5
XLogP3
3.1
Consensus LogP
2.81
Log S (ESOL)
-3.47
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.55
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.79
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)
-2.15

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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