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CAS 943115-91-1 5-(4-Isopropylphenyl)thiophene-2-carboxylic acid molecular structure lightbox
CAS RN: 943115-91-1

5-(4-Isopropylphenyl)thiophene-2-carboxylic acid

  • Product code: SSC-209003
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Historical Factory Record

Historical Supply Reference

This product has historical factory records. Recorded pack sizes and purity can be used as a supply reference, while project-specific availability is confirmed by inquiry.

  • Pack sizes on record: 1g
  • Available purity: ＞97%
  • Inventory rows with stock: 0
  • Bulk packaging: confirmed by inquiry
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Reference Pack Sizes

Reference pack sizes are shown below. Final availability, packaging and delivery schedule are confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 943115-91-1
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ＞97% 0 Out of Stock Beijing Inquiry

943115-91-1 / 5-(4-propan-2-ylphenyl)thiophene-2-carboxylic acid

Standard CAS: 943115-91-1 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
943115-91-1
Multi CAS
No
Molecular Formula
C14H14O2S
Molecular Weight
246.330000
Exact Mass
246.071451
InChI
InChI=1S/C14H14O2S/c1-9(2)10-3-5-11(6-4-10)12-7-8-13(17-12)14(15)16/h3-9H,1-2H3,(H,15,16)
InChIKey
NKIODYGXPIOIST-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
17
Aromatic heavy atom count
11
Fraction Csp3
0.21
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
70.8
TPSA
37.3

LogP / Solubility

WLOGP
4.24
MLOGP
3.73
XLogP3
4.3
Consensus LogP
4.09
Log S (ESOL)
-4.32
Class (ESOL)
Slightly soluble
Log S (Ali)
-4.64
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.14
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-1.21

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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