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CAS 194229-21-5 3-(5-BROMO-2-THIENYL)-3-[(2,2,2-TRIFLUOROACETYL)AMINO]PROPANOIC ACID molecular structure lightbox
CAS RN: 194229-21-5

3-(5-BROMO-2-THIENYL)-3-[(2,2,2-TRIFLUOROACETYL)AMINO]PROPANOIC ACID

  • Product code: SSC-091698
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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 194229-21-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

194229-21-5 / 3-(5-bromothiophen-2-yl)-3-[(2,2,2-trifluoroacetyl)amino]propanoic acid

Standard CAS: 194229-21-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
194229-21-5
Multi CAS
No
Molecular Formula
C9H7BrF3NO3S
Molecular Weight
346.120000
Exact Mass
344.928210
SMILES
C1=C(SC(=C1)Br)C(CC(=O)O)NC(=O)C(F)(F)F
InChI
InChI=1S/C9H7BrF3NO3S/c10-6-2-1-5(18-6)4(3-7(15)16)14-8(17)9(11,12)13/h1-2,4H,3H2,(H,14,17)(H,15,16)
InChIKey
XEBOCMNQLRLDOT-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
5
Fraction Csp3
0.33
Rotatable bonds
4
H-bond acceptors
3
H-bond donors
2
Molar refractivity
61.21
TPSA
66.4

LogP / Solubility

WLOGP
2.7
MLOGP
2.4
XLogP3
2.4
Consensus LogP
2.5
Log S (ESOL)
-3.63
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.35
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.63
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.91

Drug-likeness / Medicinal Chemistry

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

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