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CAS 204135-66-0 3-AMINO-3-(5-BROMO-THIOPHEN-2-YL)-PROPIONIC ACID molecular structure lightbox
CAS RN: 204135-66-0

3-AMINO-3-(5-BROMO-THIOPHEN-2-YL)-PROPIONIC ACID

  • Product code: SSC-096039
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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 204135-66-0
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

204135-66-0 / 3-amino-3-(5-bromothiophen-2-yl)propanoic acid

Standard CAS: 204135-66-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
204135-66-0
Multi CAS
No
Molecular Formula
C7H8BrNO2S
Molecular Weight
250.120000
Exact Mass
248.945910
SMILES
C1=C(SC(=C1)Br)C(CC(=O)O)N
InChI
InChI=1S/C7H8BrNO2S/c8-6-2-1-5(12-6)4(9)3-7(10)11/h1-2,4H,3,9H2,(H,10,11)
InChIKey
ULEZVSZRHZKPRW-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
12
Aromatic heavy atom count
5
Fraction Csp3
0.29
Rotatable bonds
3
H-bond acceptors
3
H-bond donors
2
Molar refractivity
51.2
TPSA
63.32

LogP / Solubility

WLOGP
1.99
MLOGP
1.75
XLogP3
-1.2
Consensus LogP
0.85
Log S (ESOL)
-2.75
Class (ESOL)
Moderately soluble
Log S (Ali)
-3.04
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.29
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.84

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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