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CAS 148674-60-6 2-Cyano-3-(2-thienyl)propanoic acid molecular structure lightbox
CAS RN: 148674-60-6

2-Cyano-3-(2-thienyl)propanoic acid

  • Product code: SSC-058895
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Verified Factory Data

Supply Overview & Packaging Options

Packaging options, recorded purity, stock quantity and ship-from location below are generated from the current factory data table for this CAS.

  • Pack sizes on record: 1g, 0.1g, 0.25g
  • Available purity: ≥95%
  • Inventory rows with stock: 3
  • Bulk packaging: confirmed by inquiry
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Available Pack Sizes & Stock

Specific stock quantities are shown below. Price is not displayed online and is confirmed by inquiry.

Recorded sizes, purity and stock details for CAS 148674-60-6
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 2 In Stock Shanghai Inquiry
0.1g ≥95% 1 In Stock Shanghai Inquiry
0.25g ≥95% 1 In Stock Shanghai Inquiry

148674-60-6 / 2-cyano-3-thiophen-2-ylpropanoic acid

Standard CAS: 148674-60-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
148674-60-6
Multi CAS
No
Molecular Formula
C8H7NO2S
Molecular Weight
181.210000
Exact Mass
181.019750
SMILES
C1=CSC(=C1)CC(C#N)C(=O)O
InChI
InChI=1S/C8H7NO2S/c9-5-6(8(10)11)4-7-2-1-3-12-7/h1-3,6H,4H2,(H,10,11)
InChIKey
SEDUNXLMTYIBOP-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.25
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
1
Molar refractivity
44.76
TPSA
61.09

LogP / Solubility

WLOGP
1.51
MLOGP
1.33
XLogP3
1.4
Consensus LogP
1.41
Log S (ESOL)
-2.03
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.14
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-2.46
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)
-2.75

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2

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