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CAS 129939-36-2 (S)-2-amino-3,3,3-trifluoropropanoic acid molecular structure lightbox
CAS RN: 129939-36-2

(S)-2-amino-3,3,3-trifluoropropanoic acid

  • Product code: SSC-036700
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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 129939-36-2
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

129939-36-2 / (2S)-2-amino-3,3,3-trifluoropropanoic acid

Standard CAS: 129939-36-2 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
129939-36-2
Multi CAS
No
Molecular Formula
C3H4F3NO2
Molecular Weight
143.060000
Exact Mass
143.019413
SMILES
[C@H](C(=O)O)(C(F)(F)F)N
InChI
InChI=1S/C3H4F3NO2/c4-3(5,6)1(7)2(8)9/h1H,7H2,(H,8,9)/t1-/m0/s1
InChIKey
HMJQKIDUCWWIBW-SFOWXEAESA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
21.67
TPSA
63.32

LogP / Solubility

WLOGP
-0.04
MLOGP
-0.04
XLogP3
-2.3
Consensus LogP
-0.79
Log S (ESOL)
-0.64
Class (ESOL)
Very soluble
Log S (Ali)
-0.7
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.68
Class (SILICOS-IT)
Very 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)
-3.62

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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