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CAS 1038747-37-3 1-(2-FLUORO-BENZYL)-PYRROLIDINE-2-CARBOXYLIC ACID molecular structure lightbox
CAS RN: 1038747-37-3

1-(2-FLUORO-BENZYL)-PYRROLIDINE-2-CARBOXYLIC ACID

  • Product code: SSC-005511
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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 1038747-37-3
Pack Size Recorded Purity Available Qty Ship From Inquiry
1g ≥95% 0 Out of Stock Shenzhen Inquiry

1038747-37-3 / 1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic acid

1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic Acid | (2-Fluorobenzyl)proline | 1-(2-fluorobenzyl)proline

Standard CAS: 1038747-37-3 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1038747-37-3
Multi CAS
Yes
Molecular Formula
C12H14FNO2
Molecular Weight
223.240000
Exact Mass
223.100857
SMILES
C1CC(N(C1)CC2=CC=CC=C2F)C(=O)O
InChI
InChI=1S/C12H14FNO2/c13-10-5-2-1-4-9(10)8-14-7-3-6-11(14)12(15)16/h1-2,4-5,11H,3,6-8H2,(H,15,16)
InChIKey
XCRPHXSBEXPDQI-UHFFFAOYSA-N
Synonyms
1-[(2-fluorophenyl)methyl]pyrrolidine-2-carboxylic Acid (2-Fluorobenzyl)proline 1-(2-fluorobenzyl)proline MFCD08689445 SCHEMBL2030210

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
6
Fraction Csp3
0.42
Rotatable bonds
3
H-bond acceptors
2
H-bond donors
1
Molar refractivity
57.47
TPSA
40.54

LogP / Solubility

WLOGP
1.87
MLOGP
1.65
XLogP3
-0.3
Consensus LogP
1.07
Log S (ESOL)
-2.48
Class (ESOL)
Moderately soluble
Log S (Ali)
-2.74
Class (Ali)
Moderately soluble
Log S (SILICOS-IT)
-3.03
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
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.75

Drug-likeness / Medicinal Chemistry

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

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