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CAS 317385-62-9 3-THIOPHENECARBOXYLIC ACID N-BUTYL ESTER molecular structure lightbox
CAS RN: 317385-62-9

3-THIOPHENECARBOXYLIC ACID N-BUTYL ESTER

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20250408 200mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS317385-62-9
  • Purity/Analytical Methods: >99.0%
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317385-62-9 / butyl thiophene-3-carboxylate

Standard CAS: 317385-62-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
317385-62-9
Multi CAS
No
Molecular Formula
C9H12O2S
Molecular Weight
184.260000
Exact Mass
184.055801
InChI
InChI=1S/C9H12O2S/c1-2-3-5-11-9(10)8-4-6-12-7-8/h4,6-7H,2-3,5H2,1H3
InChIKey
PNELMESXUGBLMJ-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
3
Molar refractivity
49.51
TPSA
26.3

LogP / Solubility

WLOGP
2.71
MLOGP
2.38
XLogP3
3
Consensus LogP
2.7
Log S (ESOL)
-2.73
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.02
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.58
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)
-1.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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