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CAS 21156-44-5 (2S,4R)-4-Fluoropyrrolidine-2-carboxylic acid molecular structure lightbox
CAS RN: 21156-44-5

(2S,4R)-4-Fluoropyrrolidine-2-carboxylic acid

  • Product code: SSC-101053
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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 21156-44-5
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Beijing Inquiry

21156-44-5 / (2S,4R)-4-fluoropyrrolidine-2-carboxylic acid

Standard CAS: 21156-44-5 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
21156-44-5
Multi CAS
No
Molecular Formula
C5H8FNO2
Molecular Weight
133.120000
Exact Mass
133.053907
SMILES
C1[C@H](CN[C@@H]1C(=O)O)F
InChI
InChI=1S/C5H8FNO2/c6-3-1-4(5(8)9)7-2-3/h3-4,7H,1-2H2,(H,8,9)/t3-,4+/m1/s1
InChIKey
ZIWHMENIDGOELV-DMTCNVIQSA-N

Computed Properties

Structural Parameters

Heavy atom count
9
Fraction Csp3
0.8
Rotatable bonds
1
H-bond acceptors
2
H-bond donors
2
Molar refractivity
28.94
TPSA
49.33

LogP / Solubility

WLOGP
-0.23
MLOGP
-0.21
XLogP3
-2.3
Consensus LogP
-0.91
Log S (ESOL)
-0.46
Class (ESOL)
Very soluble
Log S (Ali)
-0.49
Class (Ali)
Very soluble
Log S (SILICOS-IT)
-0.46
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)
-3.69

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
No
Bioavailability score
0.55
Leadlikeness
No
Synthetic Accessibility
2.5

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