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CAS 82068-12-0 3-[(THIEN-2-YLSULFONYL)AMINO]PROPANOIC ACID molecular structure lightbox
CAS RN: 82068-12-0

3-[(THIEN-2-YLSULFONYL)AMINO]PROPANOIC ACID

  • Product code: SSC-190301
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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: ≥95%
  • 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 82068-12-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shanghai Inquiry

82068-12-0 / 3-(thiophen-2-ylsulfonylamino)propanoic acid

Standard CAS: 82068-12-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
82068-12-0
Multi CAS
No
Molecular Formula
C7H9NO4S2
Molecular Weight
235.300000
Exact Mass
234.997300
InChI
InChI=1S/C7H9NO4S2/c9-6(10)3-4-8-14(11,12)7-2-1-5-13-7/h1-2,5,8H,3-4H2,(H,9,10)
InChIKey
PGHCOXJSXMMPHU-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
14
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
5
H-bond acceptors
4
H-bond donors
2
Molar refractivity
51.76
TPSA
83.47

LogP / Solubility

WLOGP
0.5
MLOGP
0.45
XLogP3
0.4
Consensus LogP
0.45
Log S (ESOL)
-1.55
Class (ESOL)
Soluble
Log S (Ali)
-1.85
Class (Ali)
Soluble
Log S (SILICOS-IT)
-2.21
Class (SILICOS-IT)
Moderately soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-3.8

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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