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CAS 90953-78-9 2-methyl-2-(thiophen-2-yl)propanoic acid molecular structure lightbox
CAS RN: 90953-78-9

2-methyl-2-(thiophen-2-yl)propanoic acid

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Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251108 100mg / 250mg / 1g Out of stock 8-10 business days Inquiry
  • Product code: starshine_CAS90953-78-9
  • Purity/Analytical Methods: >99.0%
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90953-78-9 / 2-methyl-2-thiophen-2-ylpropanoic acid

Standard CAS: 90953-78-9 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
90953-78-9
Multi CAS
No
Molecular Formula
C8H10O2S
Molecular Weight
170.230000
Exact Mass
170.040151
InChI
InChI=1S/C8H10O2S/c1-8(2,7(9)10)6-4-3-5-11-6/h3-5H,1-2H3,(H,9,10)
InChIKey
QBXCXYLPNGWZKI-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
11
Aromatic heavy atom count
5
Fraction Csp3
0.38
Rotatable bonds
2
H-bond acceptors
2
H-bond donors
1
Molar refractivity
44.98
TPSA
37.3

LogP / Solubility

WLOGP
2.11
MLOGP
1.85
XLogP3
2
Consensus LogP
1.99
Log S (ESOL)
-2.43
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.48
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.76
Class (SILICOS-IT)
Moderately 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)
-2.26

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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