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CAS 63068-74-6 5-Butylthiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 63068-74-6

5-Butylthiophene-2-carboxylic acid

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20260408 100mg / 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS63068-74-6
  • Purity/Analytical Methods: >99.0%
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63068-74-6 / 5-butylthiophene-2-carboxylic acid

Standard CAS: 63068-74-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
63068-74-6
Multi CAS
No
Molecular Formula
C9H12O2S
Molecular Weight
184.260000
Exact Mass
184.055801
InChI
InChI=1S/C9H12O2S/c1-2-3-4-7-5-6-8(12-7)9(10)11/h5-6H,2-4H2,1H3,(H,10,11)
InChIKey
ZIPCXUIHYUTKFR-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.44
Rotatable bonds
4
H-bond acceptors
2
H-bond donors
1
Molar refractivity
49.89
TPSA
37.3

LogP / Solubility

WLOGP
2.79
MLOGP
2.45
XLogP3
3.2
Consensus LogP
2.81
Log S (ESOL)
-2.78
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.08
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.65
Class (SILICOS-IT)
Poorly 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)
-1.86

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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